CAS RN: 1158777-67-3
2-ISOPROPYL-1 H-BENZOIMIDAZOLE-5-CARBOXYLIC ACID HYDROCHLORIDE
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.20260225 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1158777-67-3
- Purity/Analytical Methods: >99.0%
1158777-67-3 / 2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride
2-Isopropyl-1H-benzo[d]imidazole-5-carboxylic acid hydrochloride | 2-Isopropyl-1H-benzoimidazole-5-carboxylic acid hydrochloride | MFCD02856479
Basic Information
CAS
1158777-67-3
Multi CAS
No
Molecular Formula
C11H13ClN2O2
Molecular Weight
240.680000
Exact Mass
240.066555
SMILES
CC(C)C1=NC2=C(N1)C=C(C=C2)C(=O)O.Cl
InChI
InChI=1S/C11H12N2O2.ClH/c1-6(2)10-12-8-4-3-7(11(14)15)5-9(8)13-10;/h3-6H,1-2H3,(H,12,13)(H,14,15);1H
InChIKey
NOKFGRAOQSVTBB-UHFFFAOYSA-N
Synonyms
2-Isopropyl-1H-benzo[d]imidazole-5-carboxylic acid hydrochloride
2-Isopropyl-1H-benzoimidazole-5-carboxylic acid hydrochloride
MFCD02856479
2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride
BS-51146
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
64.39
TPSA
65.98
LogP / Solubility
WLOGP
2.81
MLOGP
2.47
XLogP3
2.81
Consensus LogP
2.7
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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)
-2.2
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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