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[ CAS No. 5781-53-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 5781-53-3
Chemical Structure| 5781-53-3
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Quality Control of [ 5781-53-3 ]

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Product Details of [ 5781-53-3 ]

CAS No. :5781-53-3 MDL No. :MFCD00000705
Formula : C3H3ClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZXUQEPZWVQIOJE-UHFFFAOYSA-N
M.W : 122.51 Pubchem ID :79846
Synonyms :

Calculated chemistry of [ 5781-53-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 22.82
TPSA : 43.37 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 1.06
Log Po/w (WLOGP) : -0.08
Log Po/w (MLOGP) : -0.5
Log Po/w (SILICOS-IT) : 0.38
Consensus Log Po/w : 0.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.14
Solubility : 8.97 mg/ml ; 0.0732 mol/l
Class : Very soluble
Log S (Ali) : -1.56
Solubility : 3.36 mg/ml ; 0.0274 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.47
Solubility : 41.0 mg/ml ; 0.335 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 5781-53-3 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2920
Hazard Statements:H226-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 5781-53-3 ]

* 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 [ 5781-53-3 ]

[ 5781-53-3 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 5781-53-3 ]
  • [ 6628-86-0 ]
  • [ 53308-95-5 ]
  • 2-(7-chloro-2,3-dioxo-1,2,3,5-tetrahydro-benzo[<i>e</i>][1,4]diazepin-4-yl)-pentanoic acid amide [ No CAS ]
  • 2
  • [ 5781-53-3 ]
  • [ 53308-95-5 ]
  • [ 552-89-6 ]
  • 2-(2,3-dioxo-1,2,3,5-tetrahydro-benzo[<i>e</i>][1,4]diazepin-4-yl)-pentanoic acid amide [ No CAS ]
  • 3
  • [ 5781-53-3 ]
  • [ 271-34-1 ]
  • [ 357263-50-4 ]
YieldReaction ConditionsOperation in experiment
70% Acylation of azaindole, method B: Preparation of Methyl(5-azaindol-3-yl)-oxoacetate 2b: 5-Azaindole (1b) (0.5 g, 4.2 mmol) was added to a suspension of AlCl3 (2.8 g, 21.0 mmol) in CH2Cl2 (100 ml). Stirring was continued at room temperature for 1 hour before methyl chlorooxoacetate (2.5 g, 21.0 mmol) was added dropwise. The reaction was stirred for 8 hours. After 20 ml of MeOH was added cautiously to quench the reaction, solvents were removed under vacuum. The solid residue was purified by silica gel column chromatography (EtOAc/MeOH=10:1) to afford 0.6 g (70%) of the acylated product 2b. Characterization of compounds 2: Compound 2b (Methyl(5-azaindol-3-yl)-oxoacetate): 1H NMR (500 MHz, CD3OD) δ 9.61 (s, 1H), 9.02 (s, 1H), 8.59 (d, 1H, J=6.63 Hz), 8.15 (d, 1H, J=6.60 Hz), 4.00 (s, 3H); 13C NMR (125 MHz, CD3OD) δ 178.9, 163.0, 145.6, 144.2, 138.3, 135.0, 124.7, 116.3, 112.1, 53.8. MS m/z: (M+H)+ calcd for C10H9N2O3: 205.06; found 205.04. HPLC retention time: 0.32 minutes (column A).
AlCl3; In dichloromethane; Preparation of Methyl (5-azaindol-3-yl)-oxoacetate 2b: 5-Azaindole 1b (0.5 g, 4.2 mmol) was added to a suspension of AlCl3 (2.8 g, 21.0 mmol) in CH2Cl2 (100 ml). Stirring was continued at room temperature for 1 hour before methyl chlorooxoacetate (2.5 g, 21.0 mmol) was added dropwise.
  • 4
  • [ 5781-53-3 ]
  • [ 28992-50-9 ]
  • resin-bound isobutylamine [ No CAS ]
  • (3-isobutylamino-[1,2,4]oxadiazol-5-yl)-oxo-acetic acid methyl ester [ No CAS ]
  • 5
  • [ 5781-53-3 ]
  • [ 5271-27-2 ]
  • [ 960403-76-3 ]
YieldReaction ConditionsOperation in experiment
76% With triethylamine; In dichloromethane;Cooling; -Methyl-3-phenylpiperazine (17.6 g; 0.1 mol) was dissolved in 100 dichloromethane.Triethylamine (5 ml; ca 0.03 mol) was added. A solution of methyl chlorooxalate (10 ml; 0.10 mol) in dichloromethane was slowly added under cooling. After the total addition a white suspension was formed. TLC showed complete conversion. The mixture was quenched with 10percent sodium carbonate. The organic layer was washed again with carbonate, dried and evaporated to an oil (25.5 g; 97 percent).TLC: quite pure, some minor polar impurities. GC: chiral separation possible15.7/16.0 min (contains ca. 0.4percent of 3.8 min impurity (present in starting piperazine) that can be used as internal standard).The material solidifies on standing. Attempt to recrystallise from CH2CI2/hexane. This gives 20 g of light-brown solid (76 percent). mp 103-5°C.GC: 3.8 min impurity is removed.
  • 6
  • [ 5781-53-3 ]
  • TFA salt of amine [ No CAS ]
  • [ 21461-84-7 ]
  • [ 118994-86-8 ]
  • [ 321434-76-8 ]
YieldReaction ConditionsOperation in experiment
With 1-hydroxy-7-aza-benzotriazole; Ph3SnH; azobisisobutyronitrile; ammonium chloride; 4-pyrrolidin-1-ylpyridine; N-ethyl-N,N-diisopropylamine; lithium hexamethyldisilazane; In tetrahydrofuran; triethanolamine; hexane; 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran; ethyl acetate; toluene; EXAMPLE 24 (4R)-N-[(2-chloro-6-methylphenyl)methyl]-3-[(2S,4S)-5-[((3S,4S)-3,4-dihydro-3-hydroxy-2H-1-benzopyran-4-yl)amino]-2-hydroxy-4-(5-oxazolylmethyl)-1,5-dioxopentyl]-5,5-dimethyl-4-thiazolidinecarboxamide (S)-(+)-5-oxo-2-tetrahydrofurancarboxylic acid (290 mg; 2.2 mmol) was suspended in anhydrous DCM (10 mL) and the TFA salt of amine from Example 23 Step C (769 mg; 1.86 mmol) was added; dissolution occurred. The solution was cooled to 0 C., and DIEA (1.3 mL; 7.44 mmol) added followed by HOAt (229 mg; 2.2 mmol) and then PyBop (1.14 g; 2.2 mmol). The next morning, the reaction mixture was poured into ethyl acetate and washed with water and brine. Drying (MgSO4), filtration and removal of the solvent in vacuo followed by flash column chromatography (75% EtOAc/hexane) provided the desired compound. To a solution of the intermediate obtained in Step A above (150 mg; 0.37 mmol) in 2.5 mL anhydrous THF at -78 C. under nitrogen was added dropwise LHMDS (0.77 mmol; 0.77 mL). After 1 hr 20 min, a solution of <strong>[118994-86-8]5-oxazolecarboxaldehyde</strong> (39 mg; 0.40 mmol) in 0.5 mL anhydrous THF was added dropwise. After 1.25 hr, the reaction was quenched with saturated ammonium chloride. The mixture was poured into EtOAc and washed with 50% brine and brine. Drying (MgSO4), filtration, and removal of the solvent in vacuo followed by flash column chromatography (gradient elution 75% EtOAc/hexane to 100% EtOAc) provided the desired compound. To a solution of the material from Step B (67 mg; 0.13 mmol) in 0.75 mL anhydrous THF cooled to 0 C. was added TEA (20 muL; 0.143 mmol) and 4-pyrrolidinopyridine (cat.); methyl oxalyl chloride (13 muL; 0.143 mmol) was then added dropwise. After 2.25 hours, the reaction mixture was diluted with EtOAc (40 mL) and washed with NaHCO3 solution and brine. Drying (MgSO4), filtration, and removal of the solvent in vacuo followed by flash column chromatography (75% EtOAc/hexane) provided the desired compound. To a solution of the intermediate from Step C (50 mg; 0.084 mmol) in anhydrous toluene (1.0 mL) was added AIBN (cat.) followed by Ph3SnH (43 muL; 0.168 mmol). Twenty minutes at reflux was followed by 1.5 hours at 100 C. Removal of solvent in vacuo was followed by flash column chromatography (75% EtOAc/hexane) to provide the desired compound.
  • 7
  • [ 5781-53-3 ]
  • [ 122-72-5 ]
  • [ 951160-37-5 ]
YieldReaction ConditionsOperation in experiment
With aluminum (III) chloride; In dichloromethane; at 0 - 20℃; A solution of 5 g 3-phenyl propylacetate and 4.1 g methyl oxalyl chloride in 20 mL DCM was added slowly to a mixture of 8.2 g anhydrous aluminum chloride in 30 mL DCM at 00C. The reaction mixture is then allowed to warm up to room temperature overnight. Aqueous work-up with saturated NHjCl and EtOAc followed by SGC using 3:1 hexanes and EtOAc afforded the title compound as clear oil. 1HNMR (CDCl3, 500 MHz) delta: 7.97 (d, 8.2 Hz, 2H)5 7.35 (d, 8.2 Hz, 2H), 4.11 (t, 6.3 Hz, 2H), 3.99 (s, 3H),2.80 (t, 7.7 Hz, 2H), 2.07 (s, 3H), 1.98-2.03 (m, 2H).
  • 8
  • [ 5781-53-3 ]
  • [ 518048-03-8 ]
  • [ 518048-04-9 ]
  • 9
  • [ 5781-53-3 ]
  • [ 52023-68-4 ]
  • [ 892491-36-0 ]
  • 10
  • [ 5781-53-3 ]
  • [ 6971-44-4 ]
  • [ 1416267-46-3 ]
YieldReaction ConditionsOperation in experiment
With pyridine; In dichloromethane; at 50℃; for 2h; Step A: A solution of methyl chlorooxoacetate (2.01 g, 16.37 mmol), N-methyl- N-(4-pyridinylmethyl)amine (2.0 g, 16.37 mmol) and pyridine (1.6 mL, 19.64 mmol) in anhydrous dichloromethane (10 mL) was stirred at 50 C for 2 h. The mixture was evaporated in vacuo and the residue was purified by flash column chromatography on silica gel (40% - 100% EtOAc in hexanes) to afford methyl 2-(methyl(pyridin-4- ylmethyl)amino)-2-oxoacetate (77) as a pale yellow oil (0.96 g).
  • 11
  • [ 5781-53-3 ]
  • [ 120068-37-3 ]
  • N,N'-bis[3-cyano-4-trifluoromethylsulfinyl-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazolyl]ethanediamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
81.7% With sodium carbonate; In 1,4-dioxane; at 110℃; for 12h; In 100 mLReactorAfter addition of 30 mL dioxane,9g1- (2,6-dichloro-4-trifluoromethyl) phenyl-3-cyano-4-trifluoromethylsulfinyl-5-aminopyrazole,2.65 g of sodium carbonate,1.23 g of methyl oxalyl chloride,After mixing,Put the reactor into the oven,The reaction temperature was 110 ,The reaction time was 720 minutes.After completion of the reaction,The solvent was removed by rotary evaporation,Adjust the pH to neutral,extraction,After drying over anhydrous magnesium sulfate,A light yellow solid was obtained by column chromatography over petroleum ether and ethyl acetate (4: 1)7.58g () 2,The yield was 81.7%
  • 12
  • [ 5781-53-3 ]
  • methyl 2-{3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}ethanimidate [ No CAS ]
  • [ 51169-05-2 ]
  • methyl 3-({3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl} methyl)-1-(pyridin-2-yl)-1H-1,2,4-triazole-5-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
33% A solution of methyl 2- {3 -(4-chlorophenyl)-5-oxo-4- [(2S)-3 ,3 ,3 -trifluoro-2-hydroxypropyl] -4,5- dihydro-1H-1,2,4-triazol-1-yl}ethanimidate (Example 7A; 1.00 g, 2.64 mmol) in tetrahydrofuran (20 ml) was cooled to 0C and treated with methyl chloro(oxo)acetate (270 jil, 2.9 mmol). The resulting mixture was stirred for 30 mi 2-Hydrazinylpyridine hydrochloride (1:1) (423 mg, 2.90 mmol) and N,N-diisopropylethylamine (1.0 ml, 5.8 mmol) were added, the reaction mixture waswarmed up to room temperature and stirred for 30 mm, followed by 1 h at 120C in a sealed vial under microwave irradiation. The crude product was purified by preparative HPLC (Method 5). Lyophilisation of the product containing fractions afforded 483 mg (33% of th.) of the title compound.LC-MS (Method 3): R = 1.79 mm; MS (ESIpos): mlz = 524 [M+H]1H-NMR (400 MHz, DMSO-d6) [ppm]: 3.820 (0.78), 3.844 (1.02), 3.858 (16.00), 3.880 (1.25),3.990 (1.15), 3.998 (1.28), 4.026 (0.81), 4.035 (0.78), 5.187 (7.66), 6.905 (2.15), 6.921 (2.27),7.564 (1.07), 7.577 (1.17), 7.583 (1.19), 7.595 (1.26), 7.608 (3.70), 7.613 (1.40), 7.625 (1.82),7.629 (4.90), 7.743 (0.97), 7.750 (5.02), 7.755 (1.55), 7.766 (1.45), 7.771 (3.70), 7.815 (1.92),7.835 (2.21), 8.099 (0.94), 8.103 (0.94), 8.118 (1.49), 8.122 (1.54), 8.138 (0.77), 8.142 (0.75),8.527 (1.25), 8.532 (1.40), 8.539 (1.33), 8.544 (1.33).
  • 13
  • [ 5781-53-3 ]
  • [ 98-55-5 ]
  • rac-methyl (2-(4-methylcyclohex-3-en-1-yl)propan-2-yl) oxalate [ No CAS ]
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