2-Hydroxy-4-isothiocyanatobenzoic acid
TL;DR: 2-Hydroxy-4-isothiocyanatobenzoic acid (CAS 7506-87-8) is a chemical compound with molecular formula C8H5NO3S and molecular weight 195.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-hydroxy-4-isothiocyanatobenzoic acid
Also Known As: Benzoicacid, 2-hydroxy-4-isothiocyanato-, 4-isothiocyanatosalicylic acid, 2-hydroxy-4-isothiocyanatobenzoic acid, 4-isothiocyanato-2-hydroxybenzoic acid, PHENYL (4-ISOTHIOCYANATO)SALICYLATE
| Molecular Formula | C8H5NO3S |
|---|---|
| Molecular Weight | 195.00 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 102.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 194.99901 |
| Heavy Atoms | 13 |
| Complexity | 250.0 |
Chemical Identifiers
| CAS Number | 7506-87-8 |
|---|---|
| SMILES | C1=CC(=C(C=C1N=C=S)O)C(=O)O |
| InChIKey | LLOJFKCODXBTKS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Hydroxy-4-isothiocyanatobenzoic acid (CAS 7506-87-8), with molecular formula C8H5NO3S and molecular weight 195.00 g/mol. IUPAC: 2-hydroxy-4-isothiocyanatobenzoic acid.
Chemical Property Profile of 2-Hydroxy-4-isothiocyanatobenzoic acid
Property Insights of 2-Hydroxy-4-isothiocyanatobenzoic acid
The XLogP value of 3.4 indicates that 2-Hydroxy-4-isothiocyanatobenzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 102.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Hydroxy-4-isothiocyanatobenzoic acid. Following Lipinski's Rule of Five, 2-Hydroxy-4-isothiocyanatobenzoic acid has 2 hydrogen bond donor(s) and 5 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 2-Hydroxy-4-isothiocyanatobenzoic acid?
The CAS number of 2-Hydroxy-4-isothiocyanatobenzoic acid is 7506-87-8.
What is the molecular formula of 2-Hydroxy-4-isothiocyanatobenzoic acid?
The molecular formula of 2-Hydroxy-4-isothiocyanatobenzoic acid is C8H5NO3S.
What is the molecular weight of 2-Hydroxy-4-isothiocyanatobenzoic acid?
The molecular weight of 2-Hydroxy-4-isothiocyanatobenzoic acid is 195.00 g/mol.
Where can I buy 2-Hydroxy-4-isothiocyanatobenzoic acid?
You can request a quote for 2-Hydroxy-4-isothiocyanatobenzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Hydroxy-4-isothiocyanatobenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-Hydroxy-4-isothiocyanatobenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.