CAS RN: 887975-97-5
6-(3-Cyanophenyl)-nicotinic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250521 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS887975-97-5
- Purity/Analytical Methods: >99.0%
887975-97-5 / 6-(3-cyanophenyl)pyridine-3-carboxylic acid
Basic Information
CAS
887975-97-5
Multi CAS
No
Molecular Formula
C13H8N2O2
Molecular Weight
224.210000
Exact Mass
224.058578
InChI
InChI=1S/C13H8N2O2/c14-7-9-2-1-3-10(6-9)12-5-4-11(8-15-12)13(16)17/h1-6,8H,(H,16,17)
InChIKey
GKSSIPVARYBMTM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.35
TPSA
73.98
LogP / Solubility
WLOGP
2.32
MLOGP
2.04
XLogP3
1.8
Consensus LogP
2.05
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly 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)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
