1,2,4-Benzenetricarboxylic acid, monobutyl ester
TL;DR: 1,2,4-Benzenetricarboxylic acid, monobutyl ester (CAS 28904-29-2) is a chemical compound with molecular formula C13H14O6 and molecular weight 266.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-butoxycarbonylbenzene-1,3-dicarboxylic acid
Also Known As: Trimellitic acid 1-butyl, 4-(butoxycarbonyl)isophthalicacid, 4-(Butoxycarbonyl)isophthalic acid, 1,2,4-Benzenetricarboxylic acid, monobutyl ester, Butyl dihydrogen benzene-1,2,4-tricarboxylate
| Molecular Formula | C13H14O6 |
|---|---|
| Molecular Weight | 266.08 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 101.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 266.07904 |
| Heavy Atoms | 19 |
| Complexity | 351.0 |
Chemical Identifiers
| CAS Number | 28904-29-2 |
|---|---|
| SMILES | CCCCOC(=O)C1=C(C=C(C=C1)C(=O)O)C(=O)O |
| InChIKey | GCDUOFOLOZOBSV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,2,4-Benzenetricarboxylic acid, monobutyl ester (CAS 28904-29-2), with molecular formula C13H14O6 and molecular weight 266.08 g/mol. IUPAC: 4-butoxycarbonylbenzene-1,3-dicarboxylic acid.
Chemical Property Profile of 1,2,4-Benzenetricarboxylic acid, monobutyl ester
Property Insights of 1,2,4-Benzenetricarboxylic acid, monobutyl ester
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,2,4-Benzenetricarboxylic acid, monobutyl ester. The TPSA of 101.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,2,4-Benzenetricarboxylic acid, monobutyl ester. Following Lipinski's Rule of Five, 1,2,4-Benzenetricarboxylic acid, monobutyl ester has 2 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 1,2,4-Benzenetricarboxylic acid, monobutyl ester?
The CAS number of 1,2,4-Benzenetricarboxylic acid, monobutyl ester is 28904-29-2.
What is the molecular formula of 1,2,4-Benzenetricarboxylic acid, monobutyl ester?
The molecular formula of 1,2,4-Benzenetricarboxylic acid, monobutyl ester is C13H14O6.
What is the molecular weight of 1,2,4-Benzenetricarboxylic acid, monobutyl ester?
The molecular weight of 1,2,4-Benzenetricarboxylic acid, monobutyl ester is 266.08 g/mol.
Where can I buy 1,2,4-Benzenetricarboxylic acid, monobutyl ester?
You can request a quote for 1,2,4-Benzenetricarboxylic acid, monobutyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,2,4-Benzenetricarboxylic acid, monobutyl ester?
Yes, KEHONG BIO provides custom synthesis services for 1,2,4-Benzenetricarboxylic acid, monobutyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.