CAS RN: 921938-78-5
4-(2-Methyl-1H-imidazol-1-yl)benzoic acid hydrochloride hydrate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251121 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS921938-78-5
- Purity/Analytical Methods: >99.0%
921938-78-5 / 4-(2-methylimidazol-1-yl)benzoic acid;hydrate;hydrochloride
Basic Information
CAS
921938-78-5
Multi CAS
Yes
Molecular Formula
C11H13CLN2O3
Molecular Weight
256.680000
Exact Mass
256.061470
InChI
InChI=1S/C11H10N2O2.ClH/c1-8-12-6-7-13(8)10-4-2-9(3-5-10)11(14)15;/h2-7H,1H3,(H,14,15);1H
InChIKey
BEEGRPWPKUMZCU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.12
TPSA
86.62
LogP / Solubility
WLOGP
1.48
MLOGP
1.31
XLogP3
1.48
Consensus LogP
1.42
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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