1-Oxo-1H-isothiochromene-3-carboxylic acid
TL;DR: 1-Oxo-1H-isothiochromene-3-carboxylic acid (CAS 4361-85-7) is a chemical compound with molecular formula C10H6O3S and molecular weight 206.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-oxoisothiochromene-3-carboxylic acid
Also Known As: 1-Oxo-1H-isothiochromene-3-carboxylic acid, 1-oxoisothiochromene-3-carboxylic acid, 2-Thiaisocoumarin-3-carboxylic acid, 1-Oxo-1H-2-benzothiopyran-3-carboxylic acid, 1-oxobenzo[c]thiin-3-carboxylic acid
| Molecular Formula | C10H6O3S |
|---|---|
| Molecular Weight | 206.00 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 79.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 206.00377 |
| Heavy Atoms | 14 |
| Complexity | 308.0 |
Chemical Identifiers
| CAS Number | 4361-85-7 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C=C(SC2=O)C(=O)O |
| InChIKey | MFYRORXZDLTDBJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Oxo-1H-isothiochromene-3-carboxylic acid (CAS 4361-85-7), with molecular formula C10H6O3S and molecular weight 206.00 g/mol. IUPAC: 1-oxoisothiochromene-3-carboxylic acid.
Chemical Property Profile of 1-Oxo-1H-isothiochromene-3-carboxylic acid
Property Insights of 1-Oxo-1H-isothiochromene-3-carboxylic acid
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Oxo-1H-isothiochromene-3-carboxylic acid. The TPSA of 79.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Oxo-1H-isothiochromene-3-carboxylic acid. Following Lipinski's Rule of Five, 1-Oxo-1H-isothiochromene-3-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 1-Oxo-1H-isothiochromene-3-carboxylic acid?
The CAS number of 1-Oxo-1H-isothiochromene-3-carboxylic acid is 4361-85-7.
What is the molecular formula of 1-Oxo-1H-isothiochromene-3-carboxylic acid?
The molecular formula of 1-Oxo-1H-isothiochromene-3-carboxylic acid is C10H6O3S.
What is the molecular weight of 1-Oxo-1H-isothiochromene-3-carboxylic acid?
The molecular weight of 1-Oxo-1H-isothiochromene-3-carboxylic acid is 206.00 g/mol.
Where can I buy 1-Oxo-1H-isothiochromene-3-carboxylic acid?
You can request a quote for 1-Oxo-1H-isothiochromene-3-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Oxo-1H-isothiochromene-3-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 1-Oxo-1H-isothiochromene-3-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.