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CAS 31255-57-9 3-[2-(3-Chlorophenyl)ethyl]-2-pyridinecarbonitrile molecular structure lightbox
CAS RN: 31255-57-9

3-[2-(3-Chlorophenyl)ethyl]-2-pyridinecarbonitrile

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Batchno.20250314 5g / 10g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS31255-57-9
  • Purity/Analytical Methods: >99.0%
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31255-57-9 / 3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile

Standard CAS: 31255-57-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
31255-57-9
Multi CAS
No
Molecular Formula
C14H11CLN2
Molecular Weight
242.700000
Exact Mass
242.061076
InChI
InChI=1S/C14H11ClN2/c15-13-5-1-3-11(9-13)6-7-12-4-2-8-17-14(12)10-16/h1-5,8-9H,6-7H2
InChIKey
JPCGKKFEDUHGDF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
67.81
TPSA
36.68

LogP / Solubility

WLOGP
3.39
MLOGP
2.99
XLogP3
3.7
Consensus LogP
3.36
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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