![CAS 1179253-24-7 [1,1′-Biphenyl]-2-carboxylic acid, 4′-chloro-5-fluoro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1179253-24-7.gif)
CAS RN: 1179253-24-7
[1,1′-Biphenyl]-2-carboxylic acid, 4′-chloro-5-fluoro-
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1179253-24-7
- Purity/Analytical Methods: >99.0%
1179253-24-7 / 2-(4-chlorophenyl)-4-fluorobenzoic acid
4'-Chloro-5-fluoro-[1,1'-biphenyl]-2-carboxylic acid | 2-(4-CHLOROPHENYL)-4-FLUOROBENZOIC ACID | MFCD12859176
Basic Information
CAS
1179253-24-7
Multi CAS
No
Molecular Formula
C13H8ClFO2
Molecular Weight
250.650000
Exact Mass
250.019685
SMILES
C1=CC(=CC=C1C2=C(C=CC(=C2)F)C(=O)O)Cl
InChI
InChI=1S/C13H8ClFO2/c14-9-3-1-8(2-4-9)12-7-10(15)5-6-11(12)13(16)17/h1-7H,(H,16,17)
InChIKey
CNDBUUICPLKCQZ-UHFFFAOYSA-N
Synonyms
4'-Chloro-5-fluoro-[1,1'-biphenyl]-2-carboxylic acid
2-(4-CHLOROPHENYL)-4-FLUOROBENZOIC ACID
MFCD12859176
SCHEMBL23354242
SCHEMBL29979920
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
63.81
TPSA
37.3
LogP / Solubility
WLOGP
3.84
MLOGP
3.39
XLogP3
3.6
Consensus LogP
3.61
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
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)
-1.52
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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