CAS RN: 1371587-51-7
3-chloro-4-(6-hydroxyquinolin-2-yl)benzoic acid
Product Availability
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9 package records9 with current stock2 grade groups
- Product code: starshine_CAS1371587-51-7
- Purity/Analytical Methods: >99.0%
1371587-51-7 / 3-chloro-4-(6-hydroxyquinolin-2-yl)benzoic acid
Basic Information
CAS
1371587-51-7
Multi CAS
No
Molecular Formula
C16H10ClNO3
Molecular Weight
299.710000
Exact Mass
299.034921
SMILES
C1=CC(=C(C=C1C(=O)O)Cl)C2=NC3=C(C=C2)C=C(C=C3)O
InChI
InChI=1S/C16H10ClNO3/c17-13-8-10(16(20)21)1-4-12(13)15-5-2-9-7-11(19)3-6-14(9)18-15/h1-8,19H,(H,20,21)
InChIKey
BXSZILNGNMDGSL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
16
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
80.81
TPSA
70.42
LogP / Solubility
WLOGP
3.96
MLOGP
3.5
XLogP3
3.7
Consensus LogP
3.72
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
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)
-1.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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