4-(1-Imidazolyl)-3,5-dinitrobenzoic acid methyl ester
TL;DR: 4-(1-Imidazolyl)-3,5-dinitrobenzoic acid methyl ester (CAS 111622-70-9) is a chemical compound with molecular formula C11H8N4O6 and molecular weight 292.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-imidazol-1-yl-3,5-dinitrobenzoate
Also Known As: methyl 4-imidazol-1-yl-3,5-dinitrobenzoate, 4-(1-imidazolyl)-3,5-dinitrobenzoic acid methyl ester, methyl 4-(1H-imidazol-1-yl)-3,5-dinitrobenzoate, 4-Imidazol-1-yl-3,5-dinitro-benzoic acid methyl ester
| Molecular Formula | C11H8N4O6 |
|---|---|
| Molecular Weight | 292.04 g/mol |
| LogP | 1.4753 |
| Topological Polar Surface Area | 130.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 292.04437 |
| Heavy Atoms | 21 |
| Complexity | 689.3147 |
Chemical Identifiers
| CAS Number | 111622-70-9 |
|---|---|
| SMILES | COC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])N2C=CN=C2)[N+](=O)[O-] |
Product Overview
4-(1-Imidazolyl)-3,5-dinitrobenzoic acid methyl ester (CAS 111622-70-9), with molecular formula C11H8N4O6 and molecular weight 292.04 g/mol. IUPAC: methyl 4-imidazol-1-yl-3,5-dinitrobenzoate.
Chemical Property Profile of 4-(1-Imidazolyl)-3,5-dinitrobenzoic acid methyl ester
Property Insights of 4-(1-Imidazolyl)-3,5-dinitrobenzoic acid methyl ester
The XLogP value of 1.4753 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(1-Imidazolyl)-3,5-dinitrobenzoic acid methyl ester. The TPSA of 130.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(1-Imidazolyl)-3,5-dinitrobenzoic acid methyl ester. Following Lipinski's Rule of Five, 4-(1-Imidazolyl)-3,5-dinitrobenzoic acid methyl ester has 0 hydrogen bond donor(s) and 7 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 4-(1-Imidazolyl)-3,5-dinitrobenzoic acid methyl ester?
The CAS number of 4-(1-Imidazolyl)-3,5-dinitrobenzoic acid methyl ester is 111622-70-9.
What is the molecular formula of 4-(1-Imidazolyl)-3,5-dinitrobenzoic acid methyl ester?
The molecular formula of 4-(1-Imidazolyl)-3,5-dinitrobenzoic acid methyl ester is C11H8N4O6.
What is the molecular weight of 4-(1-Imidazolyl)-3,5-dinitrobenzoic acid methyl ester?
The molecular weight of 4-(1-Imidazolyl)-3,5-dinitrobenzoic acid methyl ester is 292.04 g/mol.
Where can I buy 4-(1-Imidazolyl)-3,5-dinitrobenzoic acid methyl ester?
You can request a quote for 4-(1-Imidazolyl)-3,5-dinitrobenzoic acid methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(1-Imidazolyl)-3,5-dinitrobenzoic acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 4-(1-Imidazolyl)-3,5-dinitrobenzoic acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.