CAS RN: 5005-37-8
alpha-(4-chlorophenyl)pyridine-2-acetonitrile
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250923 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS5005-37-8
- Purity/Analytical Methods: >99.0%
5005-37-8 / 2-(4-chlorophenyl)-2-pyridin-2-ylacetonitrile
Basic Information
CAS
5005-37-8
Multi CAS
Yes
Molecular Formula
C13H9CLN2
Molecular Weight
228.670000
Exact Mass
228.045426
InChI
InChI=1S/C13H9ClN2/c14-11-6-4-10(5-7-11)12(9-15)13-3-1-2-8-16-13/h1-8,12H
InChIKey
TVLXKCIMEBLREH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
63.15
TPSA
36.68
LogP / Solubility
WLOGP
3.39
MLOGP
2.99
XLogP3
2.9
Consensus LogP
3.09
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
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)
-1.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
