![CAS 1087788-45-1 1H-Imidazole-1-carboxamide, N-[(2-chlorophenyl)methyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1087788-45-1.gif)
CAS RN: 1087788-45-1
1H-Imidazole-1-carboxamide, N-[(2-chlorophenyl)methyl]-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250519 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1087788-45-1
- Purity/Analytical Methods: >99.0%
1087788-45-1 / N-[(2-chlorophenyl)methyl]imidazole-1-carboxamide
N-[(2-chlorophenyl)methyl]-1H-imidazole-1-carboxamide | MFCD11099734 | N-(2-CHLOROBENZYL)-1H-IMIDAZOLE-1-CARBOXAMIDE
Basic Information
CAS
1087788-45-1
Multi CAS
No
Molecular Formula
C11H10ClN3O
Molecular Weight
235.670000
Exact Mass
235.051240
SMILES
C1=CC=C(C(=C1)CNC(=O)N2C=CN=C2)Cl
InChI
InChI=1S/C11H10ClN3O/c12-10-4-2-1-3-9(10)7-14-11(16)15-6-5-13-8-15/h1-6,8H,7H2,(H,14,16)
InChIKey
XOOSGTFXIGLDJV-UHFFFAOYSA-N
Synonyms
N-[(2-chlorophenyl)methyl]-1H-imidazole-1-carboxamide
MFCD11099734
N-(2-CHLOROBENZYL)-1H-IMIDAZOLE-1-CARBOXAMIDE
N-[(2-chlorophenyl)methyl]imidazole-1-carboxamide
BS-45223
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.31
TPSA
46.92
LogP / Solubility
WLOGP
2.29
MLOGP
2.02
XLogP3
1.8
Consensus LogP
2.04
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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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