4-Methylbenzene-1,3-dicarboxylic acid
TL;DR: 4-Methylbenzene-1,3-dicarboxylic acid (CAS 3347-99-7) is a chemical compound with molecular formula C9H8O4 and molecular weight 180.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methylbenzene-1,3-dicarboxylic acid
Also Known As: 4-Methylisophthalic acid, 4-Methyl-isophthalic acid, 4-methylbenzene-1,3-dicarboxylic acid, 4-Methylisophthalsaure, 1,3-Benzenedicarboxylic acid, 4-methyl-
| Molecular Formula | C9H8O4 |
|---|---|
| Molecular Weight | 180.04 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 74.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 180.04225 |
| Heavy Atoms | 13 |
| Complexity | 224.0 |
Chemical Identifiers
| CAS Number | 3347-99-7 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)C(=O)O)C(=O)O |
| InChIKey | PNWSHHILERSSLF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 21 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Methylbenzene-1,3-dicarboxylic acid (CAS 3347-99-7), with molecular formula C9H8O4 and molecular weight 180.04 g/mol. IUPAC: 4-methylbenzene-1,3-dicarboxylic acid.
Chemical Property Profile of 4-Methylbenzene-1,3-dicarboxylic acid
Property Insights of 4-Methylbenzene-1,3-dicarboxylic acid
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Methylbenzene-1,3-dicarboxylic acid. The TPSA of 74.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Methylbenzene-1,3-dicarboxylic acid. Following Lipinski's Rule of Five, 4-Methylbenzene-1,3-dicarboxylic acid has 2 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 4-Methylbenzene-1,3-dicarboxylic acid?
The CAS number of 4-Methylbenzene-1,3-dicarboxylic acid is 3347-99-7.
What is the molecular formula of 4-Methylbenzene-1,3-dicarboxylic acid?
The molecular formula of 4-Methylbenzene-1,3-dicarboxylic acid is C9H8O4.
What is the molecular weight of 4-Methylbenzene-1,3-dicarboxylic acid?
The molecular weight of 4-Methylbenzene-1,3-dicarboxylic acid is 180.04 g/mol.
Where can I buy 4-Methylbenzene-1,3-dicarboxylic acid?
You can request a quote for 4-Methylbenzene-1,3-dicarboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methylbenzene-1,3-dicarboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-Methylbenzene-1,3-dicarboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.