methyl 2-chloro-5-(cyanomethyl)-1H-imidazole-4-carboxylate
TL;DR: methyl 2-chloro-5-(cyanomethyl)-1H-imidazole-4-carboxylate (CAS 91846-75-2) is a chemical compound with molecular formula C7H6ClN3O2 and molecular weight 199.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-chloro-5-(cyanomethyl)-1H-imidazole-4-carboxylate
Also Known As: methyl 2-chloro-5-(cyanomethyl)-1H-imidazole-4-carboxylate, 2-Chlor-4-methoxycarbonyl-5-cyanmethyl-imidazol
| Molecular Formula | C7H6ClN3O2 |
|---|---|
| Molecular Weight | 199.01 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 78.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 199.01485 |
| Heavy Atoms | 13 |
| Complexity | 249.0 |
Chemical Identifiers
| CAS Number | 91846-75-2 |
|---|---|
| SMILES | COC(=O)C1=C(NC(=N1)Cl)CC#N |
| InChIKey | HSVYJXNGLITLFC-UHFFFAOYSA-N |
Product Overview
methyl 2-chloro-5-(cyanomethyl)-1H-imidazole-4-carboxylate (CAS 91846-75-2), with molecular formula C7H6ClN3O2 and molecular weight 199.01 g/mol. IUPAC: methyl 2-chloro-5-(cyanomethyl)-1H-imidazole-4-carboxylate.
Chemical Property Profile of methyl 2-chloro-5-(cyanomethyl)-1H-imidazole-4-carboxylate
Property Insights of methyl 2-chloro-5-(cyanomethyl)-1H-imidazole-4-carboxylate
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 2-chloro-5-(cyanomethyl)-1H-imidazole-4-carboxylate. The TPSA of 78.8 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-chloro-5-(cyanomethyl)-1H-imidazole-4-carboxylate. Following Lipinski's Rule of Five, methyl 2-chloro-5-(cyanomethyl)-1H-imidazole-4-carboxylate has 1 hydrogen bond donor(s) and 4 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 methyl 2-chloro-5-(cyanomethyl)-1H-imidazole-4-carboxylate?
The CAS number of methyl 2-chloro-5-(cyanomethyl)-1H-imidazole-4-carboxylate is 91846-75-2.
What is the molecular formula of methyl 2-chloro-5-(cyanomethyl)-1H-imidazole-4-carboxylate?
The molecular formula of methyl 2-chloro-5-(cyanomethyl)-1H-imidazole-4-carboxylate is C7H6ClN3O2.
What is the molecular weight of methyl 2-chloro-5-(cyanomethyl)-1H-imidazole-4-carboxylate?
The molecular weight of methyl 2-chloro-5-(cyanomethyl)-1H-imidazole-4-carboxylate is 199.01 g/mol.
Where can I buy methyl 2-chloro-5-(cyanomethyl)-1H-imidazole-4-carboxylate?
You can request a quote for methyl 2-chloro-5-(cyanomethyl)-1H-imidazole-4-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 2-chloro-5-(cyanomethyl)-1H-imidazole-4-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-chloro-5-(cyanomethyl)-1H-imidazole-4-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.