1H-2-benzopyran-3,4-dicarboxylic acid, 1-oxo-, dimethyl ester
TL;DR: 1H-2-benzopyran-3,4-dicarboxylic acid, 1-oxo-, dimethyl ester (CAS 89806-27-9) is a chemical compound with molecular formula C13H10O6 and molecular weight 262.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 1-oxoisochromene-3,4-dicarboxylate
Also Known As: dimethyl 1-oxo-1H-isochromene-3,4-dicarboxylate, 1H-2-benzopyran-3,4-dicarboxylic acid, 1-oxo-, dimethyl ester, dimethyl 1-oxoisochromene-3,4-dicarboxylate, J3.158.079J, Dimethyl 1-oxo-1H-2-benzopyran-3,4-dicarboxylate
| Molecular Formula | C13H10O6 |
|---|---|
| Molecular Weight | 262.05 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 78.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 262.04773 |
| Heavy Atoms | 19 |
| Complexity | 450.0 |
Chemical Identifiers
| CAS Number | 89806-27-9 |
|---|---|
| SMILES | COC(=O)C1=C(OC(=O)C2=CC=CC=C21)C(=O)OC |
| InChIKey | QNFBVAAXXIJNOI-UHFFFAOYSA-N |
Product Overview
1H-2-benzopyran-3,4-dicarboxylic acid, 1-oxo-, dimethyl ester (CAS 89806-27-9), with molecular formula C13H10O6 and molecular weight 262.05 g/mol. IUPAC: dimethyl 1-oxoisochromene-3,4-dicarboxylate.
Chemical Property Profile of 1H-2-benzopyran-3,4-dicarboxylic acid, 1-oxo-, dimethyl ester
Property Insights of 1H-2-benzopyran-3,4-dicarboxylic acid, 1-oxo-, dimethyl ester
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1H-2-benzopyran-3,4-dicarboxylic acid, 1-oxo-, dimethyl ester. The TPSA of 78.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 1H-2-benzopyran-3,4-dicarboxylic acid, 1-oxo-, dimethyl ester. Following Lipinski's Rule of Five, 1H-2-benzopyran-3,4-dicarboxylic acid, 1-oxo-, dimethyl ester has 0 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 1H-2-benzopyran-3,4-dicarboxylic acid, 1-oxo-, dimethyl ester?
The CAS number of 1H-2-benzopyran-3,4-dicarboxylic acid, 1-oxo-, dimethyl ester is 89806-27-9.
What is the molecular formula of 1H-2-benzopyran-3,4-dicarboxylic acid, 1-oxo-, dimethyl ester?
The molecular formula of 1H-2-benzopyran-3,4-dicarboxylic acid, 1-oxo-, dimethyl ester is C13H10O6.
What is the molecular weight of 1H-2-benzopyran-3,4-dicarboxylic acid, 1-oxo-, dimethyl ester?
The molecular weight of 1H-2-benzopyran-3,4-dicarboxylic acid, 1-oxo-, dimethyl ester is 262.05 g/mol.
Where can I buy 1H-2-benzopyran-3,4-dicarboxylic acid, 1-oxo-, dimethyl ester?
You can request a quote for 1H-2-benzopyran-3,4-dicarboxylic acid, 1-oxo-, dimethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1H-2-benzopyran-3,4-dicarboxylic acid, 1-oxo-, dimethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 1H-2-benzopyran-3,4-dicarboxylic acid, 1-oxo-, dimethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.