![CAS 1261977-67-6 3′-Cyano-6-fluoro-[1,1′-biphenyl]-3-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1261977-67-6.gif)
CAS RN: 1261977-67-6
3′-Cyano-6-fluoro-[1,1′-biphenyl]-3-carboxylic 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.20251026 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1261977-67-6
- Purity/Analytical Methods: >99.0%
1261977-67-6 / 3-(3-cyanophenyl)-4-fluorobenzoic acid
Basic Information
CAS
1261977-67-6
Multi CAS
No
Molecular Formula
C14H8FNO2
Molecular Weight
241.220000
Exact Mass
241.053907
SMILES
C1=CC(=CC(=C1)C2=C(C=CC(=C2)C(=O)O)F)C#N
InChI
InChI=1S/C14H8FNO2/c15-13-5-4-11(14(17)18)7-12(13)10-3-1-2-9(6-10)8-16/h1-7H,(H,17,18)
InChIKey
SHAXFUGKVKKRTB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.51
TPSA
61.09
LogP / Solubility
WLOGP
3.06
MLOGP
2.7
XLogP3
2.9
Consensus LogP
2.89
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
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)
-2.02
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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