Benzoic acid, 3-chloro-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester
TL;DR: Benzoic acid, 3-chloro-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester (CAS 102274-41-9) is a chemical compound with molecular formula C13H12ClN3O4 and molecular weight 309.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-chlorobenzoate
Also Known As: Metronidazole Impurity 28, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl 3-chlorobenzoate, 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-chlorobenzoate, Benzoic acid, 3-chloro-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester, RefChem:327208
| Molecular Formula | C13H12ClN3O4 |
|---|---|
| Molecular Weight | 309.05 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 89.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 309.05164 |
| Heavy Atoms | 21 |
| Complexity | 390.0 |
Chemical Identifiers
| CAS Number | 102274-41-9 |
|---|---|
| SMILES | CC1=NC=C(N1CCOC(=O)C2=CC(=CC=C2)Cl)[N+](=O)[O-] |
| InChIKey | HKNKOUDLYNXHDQ-UHFFFAOYSA-N |
Product Overview
Benzoic acid, 3-chloro-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester (CAS 102274-41-9), with molecular formula C13H12ClN3O4 and molecular weight 309.05 g/mol. IUPAC: 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-chlorobenzoate.
Chemical Property Profile of Benzoic acid, 3-chloro-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester
Property Insights of Benzoic acid, 3-chloro-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzoic acid, 3-chloro-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester. The TPSA of 89.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoic acid, 3-chloro-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester. Following Lipinski's Rule of Five, Benzoic acid, 3-chloro-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzoic acid, 3-chloro-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester?
The CAS number of Benzoic acid, 3-chloro-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester is 102274-41-9.
What is the molecular formula of Benzoic acid, 3-chloro-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester?
The molecular formula of Benzoic acid, 3-chloro-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester is C13H12ClN3O4.
What is the molecular weight of Benzoic acid, 3-chloro-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester?
The molecular weight of Benzoic acid, 3-chloro-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester is 309.05 g/mol.
Where can I buy Benzoic acid, 3-chloro-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester?
You can request a quote for Benzoic acid, 3-chloro-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 3-chloro-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 3-chloro-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.