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[ CAS No. 157368-82-6 ] {[proInfo.proName]}

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Chemical Structure| 157368-82-6
Chemical Structure| 157368-82-6
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Product Details of [ 157368-82-6 ]

CAS No. :157368-82-6 MDL No. :MFCD18801052
Formula : C8H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UYWCFQVFVCXHCP-UHFFFAOYSA-N
M.W : 164.16 Pubchem ID :10678579
Synonyms :

Calculated chemistry of [ 157368-82-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.91
TPSA : 61.28 Ų

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) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 1.33
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 0.93
Log Po/w (SILICOS-IT) : 1.13
Consensus Log Po/w : 1.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.18
Solubility : 1.07 mg/ml ; 0.00654 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 0.993 mg/ml ; 0.00605 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.348 mg/ml ; 0.00212 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.38

Safety of [ 157368-82-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 157368-82-6 ]

* 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 [ 157368-82-6 ]

[ 157368-82-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 546-88-3 ]
  • [ 38469-83-9 ]
  • [ 157368-82-6 ]
  • 2
  • [ 38469-83-9 ]
  • [ 157368-82-6 ]
YieldReaction ConditionsOperation in experiment
72% With acetylhydroxamic acid; potassium tert-butylate; In N,N-dimethyl-formamide; at 20℃; for 16h; To a solution of N-hydroxyacetamide (3.2 g, 42 mmol) in dry N,N-dimethylformamide (50 mL ) at room temperature was added potassium 7-butoxide (6.6 g, 59 mmol). After stirring for 30 minutes, <strong>[38469-83-9]4-methoxy-2-nitrobenzonitrile</strong> (3.0 g, 17 mmol) was added, and stirring was continued for another 16 hours. On completion, the reaction mixture was quenched with water and extracted with ethyl acetate (3 100 mL). The combined organic layers were washed with water and brine, dried over anhydrous sodium sulfate, concentrated in vacuo and purified by silica gel chromatography [petroleum ether: ethyl acetate = 1: 1] to give compound A-5 (2.0 g, 72% yield) as a yellow solid. LCMS (J): (ES+) m/z (M+H)+ = 165.1, tR= 1.164 min.
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