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CAS 3695-92-9 P-CHLORO-A-PHENYLCINNAMONITRILE molecular structure lightbox
CAS RN: 3695-92-9

P-CHLORO-A-PHENYLCINNAMONITRILE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250419 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS3695-92-9
  • Purity/Analytical Methods: >99.0%
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3695-92-9 / 3-(4-chlorophenyl)-2-phenylprop-2-enenitrile

Standard CAS: 3695-92-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3695-92-9
Multi CAS
Yes
Molecular Formula
C15H10CLN
Molecular Weight
239.700000
Exact Mass
239.050177
InChI
InChI=1S/C15H10ClN/c16-15-8-6-12(7-9-15)10-14(11-17)13-4-2-1-3-5-13/h1-10H/b14-10+
InChIKey
WHZUHCZQGFNGNH-GXDHUFHOSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
71.38
TPSA
23.79

LogP / Solubility

WLOGP
4.4
MLOGP
3.88
XLogP3
4.3
Consensus LogP
4.19
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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