CAS RN: 1237117-14-4
2-Chloro-4-(2-chlorophenyl)benzoic acid
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1237117-14-4
- Purity/Analytical Methods: >99.0%
1237117-14-4 / 2-chloro-4-(2-chlorophenyl)benzoic acid
Basic Information
CAS
1237117-14-4
Multi CAS
No
Molecular Formula
C13H8Cl2O2
Molecular Weight
267.100000
Exact Mass
265.990135
SMILES
C1=CC=C(C(=C1)C2=CC(=C(C=C2)C(=O)O)Cl)Cl
InChI
InChI=1S/C13H8Cl2O2/c14-11-4-2-1-3-9(11)8-5-6-10(13(16)17)12(15)7-8/h1-7H,(H,16,17)
InChIKey
PJNRGBBYQPUKMT-UHFFFAOYSA-N
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
68.86
TPSA
37.3
LogP / Solubility
WLOGP
4.36
MLOGP
3.84
XLogP3
4.8
Consensus LogP
4.33
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.25
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)
-1.25
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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