1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester
TL;DR: 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester (CAS 1955-46-0) is a chemical compound with molecular formula C9H7NO6 and molecular weight 225.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methoxycarbonyl-5-nitrobenzoic acid
Also Known As: 3-(Methoxycarbonyl)-5-nitrobenzoic acid, Methyl 5-nitroisophthalate, 5-Nitroisophthalic acid monomethyl ester, Monomethyl 5-nitroisophthalate, Mono-methyl 5-nitroisophthalate
| Molecular Formula | C9H7NO6 |
|---|---|
| Molecular Weight | 225.03 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 109.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 225.02734 |
| Heavy Atoms | 16 |
| Complexity | 310.0 |
Chemical Identifiers
| CAS Number | 1955-46-0 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC(=C1)C(=O)O)[N+](=O)[O-] |
| InChIKey | ZCRNIIJXDRYWDU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester (CAS 1955-46-0), with molecular formula C9H7NO6 and molecular weight 225.03 g/mol. IUPAC: 3-methoxycarbonyl-5-nitrobenzoic acid.
Chemical Property Profile of 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester
Property Insights of 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester. The TPSA of 109.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester. Following Lipinski's Rule of Five, 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester has 1 hydrogen bond donor(s) and 6 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 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester?
The CAS number of 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester is 1955-46-0.
What is the molecular formula of 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester?
The molecular formula of 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester is C9H7NO6.
What is the molecular weight of 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester?
The molecular weight of 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester is 225.03 g/mol.
Where can I buy 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester?
You can request a quote for 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.