1,3-Benzenedicarboxylic acid, 5-nitro-, 1-ethyl ester
TL;DR: 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-ethyl ester (CAS 22871-55-2) is a chemical compound with molecular formula C10H9NO6 and molecular weight 239.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-ethoxycarbonyl-5-nitrobenzoic acid
Also Known As: Monoethyl 5-nitroisophthalate, 5-Nitroisophthalic Acid Monoethyl Ester, 3-(ethoxycarbonyl)-5-nitrobenzoic acid, 3-ethoxycarbonyl-5-nitrobenzoic acid, Monoethyl5-Nitroisophthalate
| Molecular Formula | C10H9NO6 |
|---|---|
| Molecular Weight | 239.04 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 109.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 239.04298 |
| Heavy Atoms | 17 |
| Complexity | 323.0 |
Chemical Identifiers
| CAS Number | 22871-55-2 |
|---|---|
| SMILES | CCOC(=O)C1=CC(=CC(=C1)C(=O)O)[N+](=O)[O-] |
| InChIKey | HOYHBDFTELAGGG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Benzenedicarboxylic acid, 5-nitro-, 1-ethyl ester (CAS 22871-55-2), with molecular formula C10H9NO6 and molecular weight 239.04 g/mol. IUPAC: 3-ethoxycarbonyl-5-nitrobenzoic acid.
Chemical Property Profile of 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-ethyl ester
Property Insights of 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-ethyl ester
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-ethyl 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-ethyl ester. Following Lipinski's Rule of Five, 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-ethyl 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-ethyl ester?
The CAS number of 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-ethyl ester is 22871-55-2.
What is the molecular formula of 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-ethyl ester?
The molecular formula of 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-ethyl ester is C10H9NO6.
What is the molecular weight of 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-ethyl ester?
The molecular weight of 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-ethyl ester is 239.04 g/mol.
Where can I buy 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-ethyl ester?
You can request a quote for 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-ethyl 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-ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.