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[ CAS No. 170564-98-4 ] {[proInfo.proName]}

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Chemical Structure| 170564-98-4
Chemical Structure| 170564-98-4
Structure of 170564-98-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 170564-98-4 ]

CAS No. :170564-98-4 MDL No. :MFCD01311791
Formula : C9H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :SEQXIQNPMQTBGN-SECBINFHSA-N
M.W : 151.21 Pubchem ID :7016858
Synonyms :

Calculated chemistry of [ 170564-98-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.89
TPSA : 46.25 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 0.49
Log Po/w (WLOGP) : 0.74
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 1.06

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.29
Solubility : 7.72 mg/ml ; 0.0511 mol/l
Class : Very soluble
Log S (Ali) : -1.03
Solubility : 14.1 mg/ml ; 0.0931 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.3
Solubility : 0.753 mg/ml ; 0.00498 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 170564-98-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 UN#:3259
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 170564-98-4 ]

* 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 [ 170564-98-4 ]

[ 170564-98-4 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 406468-05-1 ]
  • [ 170564-98-4 ]
  • [ 881853-41-4 ]
  • 2
  • [ 170564-98-4 ]
  • [ 55309-58-5 ]
  • 2,6-bis[(4R)-4-phenyl-5,6-dihydro-4H-[1,3]oxazinyl]pyridine [ No CAS ]
  • 3
  • [ 37088-67-8 ]
  • [ 170564-98-4 ]
  • 4
  • [ 5650-41-9 ]
  • [ 170564-98-4 ]
  • 5
  • [ 6296-54-4 ]
  • [ 170564-98-4 ]
  • 6
  • [ 14593-04-5 ]
  • [ 170564-98-4 ]
  • 7
  • [ 170564-98-4 ]
  • [ 791068-41-2 ]
  • (S)-3-[(3-hydroxy-1-phenyl-ethylamino)methyl]-1-methyl-1H-quinoxalin-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium cyanoborohydride; In dichloromethane; at 20℃; for 16h; A mixture of 4-methyl-3-oxo-3,4-dihydro-quinoxaline-2-carbaldehyde (0.08 g), sodium cyanoborohydride (0.04 g, 1.5 eq), and (S)-3-AMINO-3-PHENYL-PROPAN-1-OL (65 mg) in dry CHZCLZ (2 mL) was stirred at rt under nitrogen for 16h. The reaction mixture was basified with a sat. NAHCO3 solution, extracted CH2C12. The combined organic extracts were dried (MGS04), filtered and concentrated in vacuo to give a crude oil. FC (CH2C12/MEOH : 9/1) gave the title compound as a yellow oil. LC-MS: Rt = 0.64 min. m/z = 324 (M + 1).
  • 8
  • [ 115224-13-0 ]
  • [ 170564-98-4 ]
YieldReaction ConditionsOperation in experiment
93% EXAMPLE 1 Starting compound: (R)-4-Amino-4-phenyl-1-butene Product: (R)-3-Amino-3-phenyl-1-propanol was obtained in a yield of 93% and an enantiomeric excess of 99% White crystals; mp 73-74 C.; 1H-NMR (CDCl3) 1.86 (m, 2H, -CH2CH2OH), 3.76 (t, 2H, -CH2CH2OH), 4.10 (t, 1H, -CH2CH2OH), 7.21-7.35 (m, 5H, Ar-H)
93% (R)-4-Amino-4-phenyl-1-butene (0.04 mol) was dissolved in 200 ml of methanol in a simple ozonolysis apparatus without gas recycling and was cooled to - 200C. The ozone generator was fed continuously with air, as in example 2. A concentration of 20 g/m3 (ST. P.) of ozone was produced and was completely reactive in the ozonolysis apparatus. After the end of the ozonolysis, the reaction solution was added dropwise over the course of 10 min to 100 ml of an ice-cooled methanolic sodium borohydride solution (0.9 mol/l). The reaction solution was then warmed to room temperature and 10 ml of water were added in order to decompose excess sodium borohydride. After the solvent had been distilled off, the residue was extracted several times with dichloromethane and the combined organic phases were dried over sodium sulfate and filtered. After the solvent had been distilled off, 0.37 mol of (R)-3- amino-3-phenyl-1-propanol (melting point 73-74C) were obtained in 99% enantiomeric excess (93% yield).
  • 9
  • [ 170564-98-4 ]
  • [ 135748-35-5 ]
  • [ 357434-38-9 ]
YieldReaction ConditionsOperation in experiment
15% In ethyl acetate; N-ethyl-N,N-diisopropylamine; a 4-Chloro-5-Fluoro-2-[[(1R)-3-Hydroxy-1-Phenylpropyl]Amino]Benzonitrile <strong>[135748-35-5]4-Chloro-2,5-difluorobenzonitrile</strong> (1.0 g, 5.76 mmol) and (gamma1R)-gamma-aminobenzenepropanol (870 mg, 5.76 mmol) were heated in N,N-diisopropylethylamine (740 mg, 5.76 mmol) at 140 C. for 30 h. The reaction mixture was partitioned between ethyl acetate and water and the organic layer separated. The aqueous layer was further extracted with ethyl acetate, and the extracts combined and dried over anhydrous sodium sulphate. The solvent was evaporated and the residue purified by flash chromatography using 10% ethyl acetate/isohexane as eluent to give the title product (260 mg, 15%). MS APCI+vem/z305 ([M+H]+). 1H NMR 300 MHz (CDCl3) 7.33 (5H, m), 7.15 (1H, d), 6.43 (1H, d), 5.98 (1H, d), 4.61 (1H, d), 3.79 (2H, m), 2.11 (2H, m).
YieldReaction ConditionsOperation in experiment
EXAMPLE 48 Production of (R)-1-phenyl-3-hydroxypropylamine by Hofmann Rearrangement of (R)-2-phenyl-4-hydroxybutyramide Ten grams of (R)-2-phenyl-4-hydroxybutyramide was dissolved in 250 ml of 0.03 M NaOH and added slowly to a solution 25 grams of bromine in 300 ml of 0.03 M NaOH. The mixture was warmed with stirring until the reddish brown color disappeared. The solution was then cooled, extracted with methyl t-butyl ether*250 ml), and the extracts dried over MgSO4, filtered, and the solvent removed by rotary evaporation. The product (R)-1-phenyl-3-hydroxypropylamine is isolated as a light yellow oil.
EXAMPLE 50 Production of (R)-1-phenyl-3-hydroxypropylamine by Curtius Rearrangement of (R)-2-phenyl-4-hydroxybutanoic acid hydrazide The hydrazide of (R)-2-phenyl-4-hydroxybutanoic acid (0.5 gram) is reacted with a solution of 0.5 grams of sodium nitrite in 10 ml of 5% H2SO4. The reaction mixture is maintained for 1 hour at 0-5 C., followed extraction of the reaction mixture with ethyl acetate, followed by basification of the resulting aqueous solution with NaOH, extraction with methyl t-butyl ether, drying of the extracts over MgSO4, filtration, and the removal of solvent by rotary evaporation. The product (R)-1-phenyl-3-hydroxypropylamine is isolated as a light yellow oil.
  • 11
  • [ 170564-98-4 ]
  • C17H12N3O2PolS2 [ No CAS ]
  • C26H25N4O3PolS2 [ No CAS ]
  • 12
  • [ 170564-98-4 ]
  • [ 1386980-75-1 ]
  • [ 1386980-32-0 ]
YieldReaction ConditionsOperation in experiment
88.5% Triethylamine (0.021 mL, 0.15 mmol) was added to a mixture of 4-chloro-3-[(2-methoxy-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidine-6-carbonyl)-amino]-benzoic acid (0.05 g, 0.13 mmol) (from Example 22 supra) and HATU (0.057 g, 0.15 mmol) (Aldrich) in DMF (2.0 mL). The resultant mixture was stirred at room temperature for 30 minutes. (R)-3-Amino-3-phenylpropan-1-ol (24.2 mg, 0.16 mmol) (Aldrich) was added. The mixture was stirred for 18 hours and then partitioned between ethyl acetate and water. The precipitate was collected by filtration and washed with ethyl acetate and water and dried in vacuum oven to give (R)-N-(2-chloro-5-(3-hydroxy-1-phenylpropylcarbamoyl)phenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide. (Yield 0.06 g, 88.5%).HR-MS (ES+) m/z Calculated for C25H23ClN5O5 ([M+H]+): 508.1382. Found: 508.1383
  • 13
  • [ 170564-98-4 ]
  • [ 1386981-92-5 ]
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