3-Oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid
TL;DR: 3-Oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid (CAS 708-14-5) is a chemical compound with molecular formula C9H6O4 and molecular weight 178.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-oxo-1H-2-benzofuran-1-carboxylic acid
Also Known As: 3-oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid, phthalidecarboxylic acid, 3-Phthalidecarboxylic acid, phthalide-3-carboxylic acid, 3-oxo-1H-2-benzofuran-1-carboxylic acid
| Molecular Formula | C9H6O4 |
|---|---|
| Molecular Weight | 178.03 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 178.02661 |
| Heavy Atoms | 13 |
| Complexity | 248.0 |
Chemical Identifiers
| CAS Number | 708-14-5 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(OC2=O)C(=O)O |
| InChIKey | FRHBUJIXNLOLOF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid (CAS 708-14-5), with molecular formula C9H6O4 and molecular weight 178.03 g/mol. IUPAC: 3-oxo-1H-2-benzofuran-1-carboxylic acid.
Chemical Property Profile of 3-Oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid
Property Insights of 3-Oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid. Following Lipinski's Rule of Five, 3-Oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid has 1 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 3-Oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid?
The CAS number of 3-Oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid is 708-14-5.
What is the molecular formula of 3-Oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid?
The molecular formula of 3-Oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid is C9H6O4.
What is the molecular weight of 3-Oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid?
The molecular weight of 3-Oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid is 178.03 g/mol.
Where can I buy 3-Oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid?
You can request a quote for 3-Oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-Oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.