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[ CAS No. 93-54-9 ] {[proInfo.proName]}

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Chemical Structure| 93-54-9
Chemical Structure| 93-54-9
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Product Details of [ 93-54-9 ]

CAS No. :93-54-9 MDL No. :MFCD00004564
Formula : C9H12O Boiling Point : No data available
Linear Structure Formula :- InChI Key :DYUQAZSOFZSPHD-UHFFFAOYSA-N
M.W : 136.19 Pubchem ID :7147
Synonyms :

Calculated chemistry of [ 93-54-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.18
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 1.95
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 2.05

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.22
Solubility : 0.811 mg/ml ; 0.00596 mol/l
Class : Soluble
Log S (Ali) : -2.0
Solubility : 1.36 mg/ml ; 0.01 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.63
Solubility : 0.319 mg/ml ; 0.00234 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 93-54-9 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 93-54-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 93-54-9 ]

[ 93-54-9 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 93-54-9 ]
  • [ 613-87-6 ]
YieldReaction ConditionsOperation in experiment
47% With C46H34I4O6; 1,1,1,3,3,3-hexamethyl-disilazane; In dichloromethane; at -30℃; for 2h; At -30C racemic alcohol (1a) 1.0 mmol was dissolved in 5 ml dichloromethane, the compound of formula 2(wherein, R is I and n is 2; and pharmaceutically acceptable salts) as acatalyst and the addition of 1 mol% of silylating agent formula (5) (inthe formula, R4 is methyl) was stirredfor 2 hours. The residue was purified by flash chromatography (acetone / hexane/ triethylamine = 1: 5: 0.025) to give the chiral alcohol (2a, 47% yield 94%ee, (S)-form).
47% With C45H32I4O6; 1,1,1,3,3,3-hexamethyl-disilazane; In dichloromethane; at -30℃; for 2h; The racemic alcohol (1a) 1.0 mmol at-30 C as the catalyst was dissolved in 5 ml dichloromethane (wherein, R I andn is 2; and pharmaceutically acceptable salts thereof) compound of the formula(2) added to 1 mol%, and the formula (5) the silylating agent (in the formula,R is methyl) to 0.7 equivalents was stirred for 2 hours was added.The residue was purified by flash chromatography (acetone / hexane /triethylamine = 1: 5: 0.025) to give the chiral alcohol; to give the (2a, 47%yield 94% ee, (S) -form).
92%Chromat. With yeast culture of Rhodotorula glutinis KCh 242; In acetone; at 25℃; for 24h;Microbiological reaction; General procedure: Erlenmeyer flasks (300 ml), each containing 100 ml of the medium consisting of 3 g glucose and 1 g aminobac dissolved in water,were inoculated with a suspension of microorganisms and then incubated for 3-7 days at 25 C on a rotary shaker (190 rpm). After full growth of the culture 20 mg of a substrate dissolved in 1 ml of acetone was added. After 1, 3, 6, 9, 12 h and 1, 3, 6, 9 days of incubation under the above conditions, portions of 5 ml of the transformation mixture were taken out and extracted with CHCl3(3*10 ml). The extracts were dried over MgSO4, concentrated in vacuo, and analyzed by GC. All the experiments were repeatedthree times.
  • 2
  • [ 108-05-4 ]
  • [ 93-54-9 ]
  • [ 613-87-6 ]
  • (R)-1-phenylpropyl acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With immobilized CALB lipase; at 30℃; for 32h;Enzymatic reaction; General procedure: A 25 ml round-bottom flask was charged with 1 mmol racemic secondary alcohol, 5 mL vinyl acetate. Then 10 mg of immobilized enzyme was added in the previous mixture. When this was completed, the resulting mixture was stirred at ambient temperature for a certain time. Conversions and ee values were determined by GC analysis or HPLC analysis. When the reaction was complete, the solution was filtered through a pad of cotton; the solvent and the unreacted vinyl acetate were removed in vacuum. The resulting residues were purified by chromatography on silica gel with petroleum ether-ethyl acetate (1:10-1:5) to afford the corresponding pure (R)-configured esters. A 25 ml round-bottom flask was charged with the (R)-ester of 0.5 mmol, 10 mL isopropyl ether and immobilized CALB (Novozym 435) recycled from the former round or new addition, sealed and anhydrous ammonia was added to the solution. The resulting mixture was stirred at 35 C for a certain time. Samples were taken at 1 h intervals, each time 20 μl of solution were used for analyzing. When the reaction was complete, the solution was filtered through a pad of cotton and the solvent was removed in vacuo. The resulting residues were purified by chromatography on silica gel with petroleum ether-ethyl acetate (1:1-1:5) to afford the corresponding (R)-alcohols; the ee values of the desired products are summarized in Table 5.
With immobilized Candida antarctica lipase B.; In hexane; at 35℃; for 36h;Enzymatic reaction; General procedure: To a solution of appropriated alcohol/amine (0.1 mmol) in n-hexane(2 ml), acyl donor (vinyl acetate (0.4 mmol) for alcohols or ethylacetate (0.4 mmol) for amines) and supported lipase (50 mg of Im-LipG9, 20 mg of CALB and 120 mg of CRL all corresponding to 11 U ofactivity) were added. All reactions were carried out at 35 C and150 rpm and their progress were monitored by GC chiral analysis, accordingto Bandeira et al. [23].
  • 3
  • [ 93-54-9 ]
  • [ 97-72-3 ]
  • [ 1565-74-8 ]
  • [ 613-87-6 ]
  • (S)-1-phenylpropyl isobutyrate [ No CAS ]
  • (1R)-1-phenylpropyl 2-methylpropanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With C69H72N2O2; caesium carbonate; at -60℃; for 15h;Inert atmosphere; Resolution of racemate; General procedure: To a solution of substrate 2a2t(0.100 mmol), Cs2CO3 (24.4 mg, 75.0mol) and catalyst1d(4.8 mg, 5.00mol) inEt2O (3.00 mL)was added isobutyric anhydride (12.4L, 75.0mol)at60 C. The reaction mixture was stirred for 15 h at60 C.MeOH (2 mL) was then added to destroy unreactedisobutyricanhydride and the mixture was stirredfor 30 minasit warmedto room temperature. The resulting solution was concentratedin vacuo. The resulting mixture was passed through a short padofsilica gel(eluent: hexane/Et2O=1/1, v/v) to give the esterproduct and the unreacted alcohol,which were directly analyzed by chiralHPLC. The enantiomeric ratio (er) and enantiomeric excess (ee) values ofthe ester and the unreacted alcoholwere obtained by HPLC analysis. The conversion (C) and sfactor (s)ofkinetic resolution were calculated asfollows:52sln1C1ee0ln1C1ee0ln1C1eeln1C1eekfastkslow2eeenantiomeric excess measuredfor the starting material3ee0enantiomeric excess measuredfor the product 4Ceeeeee0100conversion 5
  • 4
  • [ 93-54-9 ]
  • [ 1565-74-8 ]
  • [ 613-87-6 ]
  • [ 93-55-0 ]
YieldReaction ConditionsOperation in experiment
General procedure: Racemic secondary alcohols (0.25 mmol), catalyst (1.5 mol% of substrate), and KBr (0.02 mmol, 0.0024 g) were added to H2O(1.5 mL). The mixture was stirred for 10 min at room temperature, and then PhI(OAc)2 (0.175 mmol, 0.056 g) was added in four equal parts. The reaction progress was monitored by gas chromatography (GC). After achieving the desired oxidation level, the reaction mixture was heated to 40 ?C. The catalyst was precipitated out of the reaction system, washed with diethyl ether(3× 5 mL), dried in a vacuum, and finally recharged with fresh substrate, additive, and oxidant for the next catalytic cycle. The supernatants separated from the reaction system were extractedwith ether three times. The collected organic phase was driedover sodium sulfate and concentrated in a vacuum. The resultantmixture was purified by column chromatography on silica gel athe stationary phase (petroleum ether/ethyl acetate, 90/10). Enantioselectivitywas determined by a Agilent Technologies 6890NGC system equipped with a 19091G-B213 chiral capillary column(30 m×0.32 mm×0.25 m) with an FID.
With [bis(acetoxy)iodo]benzene; C36H50ClMnN2O6; potassium bromide; In dichloromethane; water; at 15℃; for 0.5h; General procedure: Typical procedure for the OKR of racemic secondary alcohols with C2-PhI(OAc)2 system To a 5 mL glass reactor substrate (0.25 mmol), catalyst C2 (0.005 mmol, 2 mol%), CH2Cl2 (0.3 mL) and H2O (0.6 mL) were added and the resulting mass was magnetically stirred for 5 min. To the above stirring mass, KBr (4 mol%) was added at room temperature. The reaction mixture was then cooled to 15 C and PhI(OAc)2 (0.7 equiv.) was added slowly in small fractions over 15 min and stirring was continued to the specified time. After the completion of the reaction, catalyst was precipitated out by the addition of hexane to the reaction mixture. The recovered catalyst was dried and stored for future use. An aliquot of organic layer was subjected to HPLC analysis to determine enantiomeric excess (ee) of the product. The resulting ketone and enantio-enriched secondary alcohol were separated by silica gel flash chromatography.
With sodium hypochlorite; C38H56ClMnN2O2; bromine; potassium acetate; In dichloromethane; water; at 20℃; for 0.666667h;Kinetics; Mechanism; General procedure: In a typical process, a mixture of (±)-1-phenylethanol (0.122 g, 1 mmol), chiral Mn(III)-salen complex (0.0127 g, 2 mol%), Br2 (4.1 μL, 8 mol%), KOAC (0.1962 g, 2 mmol), CH2Cl2 (2.0 mL), and water (4.0 mL) was magnetically stirred in a 10-mL two-necked flask at 20 C. The oxidant NaClO (0.289 g, 0.80 mmol) was then added slowly within 40 min, and the reaction was monitored by GC/HPLC equipped with a suitable chiral column.
Reference： [1]Journal of Molecular Catalysis B: Enzymatic,2012,vol. 83,p. 23 - 28
[2]Journal of the American Chemical Society,2001,vol. 123,p. 7725 - 7726
[3]Journal of the American Chemical Society,2001,vol. 123,p. 7725 - 7726
[4]Bioscience, Biotechnology and Biochemistry,2001,vol. 65,p. 634 - 637
[5]Bioscience, Biotechnology and Biochemistry,2001,vol. 65,p. 634 - 637
[6]Journal of the American Chemical Society,2001,vol. 123,p. 7475 - 7476
[7]Journal of the American Chemical Society,2001,vol. 123,p. 7475 - 7476
[8]Journal of Organic Chemistry,2003,vol. 68,p. 402 - 406
[9]Journal of Organic Chemistry,2003,vol. 68,p. 5875 - 5880
[10]Journal of Organic Chemistry,2003,vol. 68,p. 7535 - 7537
[11]Tetrahedron Asymmetry,2008,vol. 19,p. 2359 - 2362
[12]Journal of Organic Chemistry,2009,vol. 74,p. 1407 - 1410
[13]Journal of the American Chemical Society,2011,vol. 133,p. 12937 - 12939
[14]Catalysis Communications,2011,vol. 15,p. 27 - 31
[15]Green Chemistry,2012,vol. 14,p. 1289 - 1292
[16]Applied Catalysis A: General,2013,vol. 458,p. 1 - 10
[17]Applied Catalysis A: General,2013,vol. 467,p. 542 - 551
[18]Catalysis Communications,2014,vol. 45,p. 114 - 117
[19]ChemCatChem,2013,vol. 5,p. 3875 - 3881
[20]European Journal of Organic Chemistry,2014,vol. 2014,p. 6141 - 6144
[21]ChemCatChem,2018,vol. 10,p. 763 - 768
[22]ChemCatChem,2018,vol. 10,p. 2693 - 2699
[23]Catalysis science and technology,2019,vol. 9,p. 833 - 841
[24]Chemical Communications,2019,vol. 55,p. 15033 - 15036
[25]Organometallics,2020,vol. 39,p. 605 - 613
[26]Inorganic Chemistry,2021,vol. 60,p. 12714 - 12718
  • 5
  • [ 93-54-9 ]
  • [ 1565-74-8 ]
  • [ 613-87-6 ]
YieldReaction ConditionsOperation in experiment
With yeast culture of Yarrowia lipolytica KCh 71; In acetone; at 25℃; for 216h;Microbiological reaction; General procedure: Erlenmeyer flasks (300 ml), each containing 100 ml of the medium consisting of 3 g glucose and 1 g aminobac dissolved in water,were inoculated with a suspension of microorganisms and then incubated for 3-7 days at 25 C on a rotary shaker (190 rpm). After full growth of the culture 20 mg of a substrate dissolved in 1 ml of acetone was added. After 1, 3, 6, 9, 12 h and 1, 3, 6, 9 days of incubation under the above conditions, portions of 5 ml of the transformation mixture were taken out and extracted with CHCl3(3*10 ml). The extracts were dried over MgSO4, concentrated in vacuo, and analyzed by GC. All the experiments were repeatedthree times.
With [Co2((S)-mandelate)2(4,4'-bipyridine)3](NO3)2 coated capillary column; at 150℃; for 0.0283333h;Resolution of racemate; General procedure: Gas chromatographicmeasurements were performed on a GC-14B (Shimadzu, Japan) system withflame ionization detector. Nitrogen (99.999%) was used as the carrier gas. Aβ-DEX 225 capillary column (30 m long × 0.25 mm i.d. × 0.25 μm filmthickness, Supelco Inc.), a Chirasil L-Val capillary column (25 m long × 0.25mm i.d. × 0.12 μm film thickness, Agilent Technologies), and a Cyclosil-Bcapillary column (30 m long × 0.32 mm i.d. × 0.25 μm film thickness, AgilentTechnologies) were employed as commercial columns for comparison.
  • 6
  • [ 93-54-9 ]
  • [ 54925-64-3 ]
  • [ 136116-42-2 ]
  • 7
  • [ 93-54-9 ]
  • [ 613-87-6 ]
  • [ 93-55-0 ]
YieldReaction ConditionsOperation in experiment
With sodium hypochlorite; potassium bromide;H-NtempoNrpeNpm(Nrpe)2NpmNrpe-NH2; In dichloromethane; water; at 0℃; for 2h;Product distribution / selectivity; An 8 ml glass vial was charged with 1.2mg peptoid (7mers, lxlθλnol), 0.25 ml CH2Cl2, 0.125 ml of 0.5M KBr in water and lxlθλnol substrate (alcohol), placed in an ice bath and cooled to 0C under stirring. The reaction started with the addition of 0.310 ml 0.5M NaOCl solution [1 equivalent of 1.8M NaOCl (that contains 10-13% Cl) and 2.6 equivalents of water]. After two hours, 1 ml CH2Cl2 was added, the aqueous layer was separated and a sample from the CH2Cl2 solution was analyzed by GC.
  • 8
  • [ 93-54-9 ]
  • [ 108-24-7 ]
  • [ 1565-74-8 ]
  • [ 613-87-6 ]
  • (R)-1-phenylpropyl acetate [ No CAS ]
  • (S)-1-phenylpropyl acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
(R)-2-phenyl-2,3-dihydroimidazo[1,2-a]pyridine; In chloroform-d1; at 20℃; for 1h;Resolution of racemate;Product distribution / selectivity; To a solution of 0.25 mmol of phenylethylcarbinol (34 L, 34 mg) and 0.050 mmol of the catalyst (2a-d) in 0.250 mL CDCl3 was added 0.25 mmol of acetic anhydride (24 L, 26 mg). The mixture was swirled, left at room temperature for 1 hour, quenched by rapid addition of 0.25 mL of methanol, and left for one more hour. The reaction mixture was diluted with CH2Cl2, washed twice with 1 M HCl, then twice with saturated aqueous NaHCO3, and dried over Na2SO4. The solution was concentrated on a rotary evaporator at room temperature and chromatographed (5-20% Et2O in hexanes) to separate the ester from the unreacted alcohol.
(R)-5-trifluoromethyl-2-phenyl-2,3-dihydroimidazo[1,2-a]pyridine; In chloroform-d1; at 20℃; for 1h;Resolution of racemate;Product distribution / selectivity; To a solution of 0.25 mmol of phenylethylcarbinol (34 L, 34 mg) and 0.050 mmol of the catalyst (2a-d) in 0.250 mL CDCl3 was added 0.25 mmol of acetic anhydride (24 L, 26 mg). The mixture was swirled, left at room temperature for 1 hour, quenched by rapid addition of 0.25 mL of methanol, and left for one more hour. The reaction mixture was diluted with CH2Cl2, washed twice with 1 M HCl, then twice with saturated aqueous NaHCO3, and dried over Na2SO4. The solution was concentrated on a rotary evaporator at room temperature and chromatographed (5-20% Et2O in hexanes) to separate the ester from the unreacted alcohol.
(R)-5-bromo-2-phenyl-2,3-dihydroimidazo[1,2-a]pyridine; In chloroform-d1; at 20℃; for 1h;Resolution of racemate;Product distribution / selectivity; To a solution of 0.25 mmol of phenylethylcarbinol (34 L, 34 mg) and 0.050 mmol of the catalyst (2a-d) in 0.250 mL CDCl3 was added 0.25 mmol of acetic anhydride (24 L, 26 mg). The mixture was swirled, left at room temperature for 1 hour, quenched by rapid addition of 0.25 mL of methanol, and left for one more hour. The reaction mixture was diluted with CH2Cl2, washed twice with 1 M HCl, then twice with saturated aqueous NaHCO3, and dried over Na2SO4. The solution was concentrated on a rotary evaporator at room temperature and chromatographed (5-20% Et2O in hexanes) to separate the ester from the unreacted alcohol.
  • 9
  • [ 93-54-9 ]
  • [ 123-62-6 ]
  • [ 1565-74-8 ]
  • [ 613-87-6 ]
  • [ 116809-19-9 ]
  • S(-)-1-phenyl-1-propyl propionate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine;(R)-5-trifluoromethyl-2-phenyl-2,3-dihydroimidazo[1,2-a]pyridine; In acetonitrile; at 0℃; for 8.25h;Resolution of racemate;Product distribution / selectivity; Procedure B: Variation of the solvent 1) The stock solution of the catalyst was prepared by dissolving 0.040 mmol of 2d (10.6 mg) and 1.5 mmol of N,N-diisopropylethylamine (262]L, 194 mg) in the reaction solvent in a 2 mL volumetric test tube and bringing the volume to the mark. 2) A one-dram vial was charged with 0.5 mmol of (O)-phenyl ethyl carbinol and 0.500 mL of the stock solution of 2d cooled in an ice bath. After 15 minutes, 0.375 mmol of propionic anhydride was added. The mixture was swirled and left in the ice bath for 8 hours, at the end of which it was quenched by rapid addition of 0.5 mL of methanol, allowed to warm slowly and left for one more hour at room temperature. The workup and chromatography were carried out as described in Procedure A.
  • 10
  • [ 638-11-9 ]
  • [ 93-54-9 ]
  • [ 1565-74-8 ]
  • [ 613-87-6 ]
  • (R)-1-phenylpropyl butyrate [ No CAS ]
  • [ 93-55-0 ]
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