CAS RN: 1261943-53-6
4-(4-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.20250711 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1261943-53-6
- Purity/Analytical Methods: >99.0%
1261943-53-6 / 4-(4-cyanophenyl)pyridine-3-carboxylic acid
Basic Information
CAS
1261943-53-6
Multi CAS
No
Molecular Formula
C13H8N2O2
Molecular Weight
224.210000
Exact Mass
224.058578
SMILES
C1=CC(=CC=C1C#N)C2=C(C=NC=C2)C(=O)O
InChI
InChI=1S/C13H8N2O2/c14-7-9-1-3-10(4-2-9)11-5-6-15-8-12(11)13(16)17/h1-6,8H,(H,16,17)
InChIKey
JBDWRDZLMVIYDW-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
1.7
Consensus LogP
2.02
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
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