CAS RN: 101184-11-6
4-(2-methyl-1H-imidazol-1-yl)-Benzoic acid
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- Product code: starshine_CAS101184-11-6
- Purity/Analytical Methods: >99.0%
101184-11-6 / 4-(2-methylimidazol-1-yl)benzoic acid
4-(2-methyl-1H-imidazol-1-yl)benzoic acid | Benzoic acid, 4-(2-methyl-1H-imidazol-1-yl)- | 4-(2-METHYLIMIDAZOL-1-YL)BENZOIC ACID
Basic Information
CAS
101184-11-6
Multi CAS
No
Molecular Formula
C11H10N2O2
Molecular Weight
202.210000
Exact Mass
202.074228
SMILES
CC1=NC=CN1C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C11H10N2O2/c1-8-12-6-7-13(8)10-4-2-9(3-5-10)11(14)15/h2-7H,1H3,(H,14,15)
InChIKey
MESQWWFGNOQOMI-UHFFFAOYSA-N
Synonyms
4-(2-methyl-1H-imidazol-1-yl)benzoic acid
Benzoic acid, 4-(2-methyl-1H-imidazol-1-yl)-
4-(2-METHYLIMIDAZOL-1-YL)BENZOIC ACID
MFCD11156571
4-(2-methyl-1H-imidazol-1-yl)-Benzoic acid
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.26
TPSA
55.12
LogP / Solubility
WLOGP
1.88
MLOGP
1.65
XLogP3
1.6
Consensus LogP
1.71
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62
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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![CAS 101192-30-7 ETHYL BENZO[6,7]-4-OXO-4H-QUINOLIZINE-3-CARBOXLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB8341365(1).gif)
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