CAS RN: 210962-27-9
4-(1H-IMIDAZOL-2-YL)-BENZOIC ACID HYDROCHLORIDE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS210962-27-9
- Purity/Analytical Methods: >99.0%
210962-27-9 / 4-(1H-imidazol-2-yl)benzoic acid;hydrochloride
Basic Information
CAS
210962-27-9
Multi CAS
No
Molecular Formula
C10H9ClN2O2
Molecular Weight
224.640000
Exact Mass
224.035255
SMILES
C1=CC(=CC=C1C2=NC=CN2)C(=O)O.Cl
InChI
InChI=1S/C10H8N2O2.ClH/c13-10(14)8-3-1-7(2-4-8)9-11-5-6-12-9;/h1-6H,(H,11,12)(H,13,14);1H
InChIKey
DMEBQUANGLKZAN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.23
TPSA
65.98
LogP / Solubility
WLOGP
2.2
MLOGP
1.94
XLogP3
2.2
Consensus LogP
2.11
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
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)
-2.53
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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