3-Chloro-6-nitro-1-benzothiophene-2-carboxylic acid
TL;DR: 3-Chloro-6-nitro-1-benzothiophene-2-carboxylic acid (CAS 842955-79-7) is a chemical compound with molecular formula C9H4ClNO4S and molecular weight 256.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-chloro-6-nitro-1-benzothiophene-2-carboxylic acid
Also Known As: 3-chloro-6-nitro-1-benzothiophene-2-carboxylic acid, 3-chloro-6-nitrobenzo[b]thiophene-2-carboxylic acid, 3-Chlor-6-methylmercapto-pyridazin, 3-Chloro-6-nitro-benzo[b]thiophene-2-carboxylic acid, BAS 00314777
| Molecular Formula | C9H4ClNO4S |
|---|---|
| Molecular Weight | 256.95 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 111.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 256.95496 |
| Heavy Atoms | 16 |
| Complexity | 321.0 |
Chemical Identifiers
| CAS Number | 842955-79-7 |
|---|---|
| SMILES | C1=CC2=C(C=C1[N+](=O)[O-])SC(=C2Cl)C(=O)O |
| InChIKey | SHGRTMQVJAOKLV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Chloro-6-nitro-1-benzothiophene-2-carboxylic acid (CAS 842955-79-7), with molecular formula C9H4ClNO4S and molecular weight 256.95 g/mol. IUPAC: 3-chloro-6-nitro-1-benzothiophene-2-carboxylic acid.
Chemical Property Profile of 3-Chloro-6-nitro-1-benzothiophene-2-carboxylic acid
Property Insights of 3-Chloro-6-nitro-1-benzothiophene-2-carboxylic acid
The XLogP value of 3.3 indicates that 3-Chloro-6-nitro-1-benzothiophene-2-carboxylic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 111.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Chloro-6-nitro-1-benzothiophene-2-carboxylic acid. Following Lipinski's Rule of Five, 3-Chloro-6-nitro-1-benzothiophene-2-carboxylic acid has 1 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 3-Chloro-6-nitro-1-benzothiophene-2-carboxylic acid?
The CAS number of 3-Chloro-6-nitro-1-benzothiophene-2-carboxylic acid is 842955-79-7.
What is the molecular formula of 3-Chloro-6-nitro-1-benzothiophene-2-carboxylic acid?
The molecular formula of 3-Chloro-6-nitro-1-benzothiophene-2-carboxylic acid is C9H4ClNO4S.
What is the molecular weight of 3-Chloro-6-nitro-1-benzothiophene-2-carboxylic acid?
The molecular weight of 3-Chloro-6-nitro-1-benzothiophene-2-carboxylic acid is 256.95 g/mol.
Where can I buy 3-Chloro-6-nitro-1-benzothiophene-2-carboxylic acid?
You can request a quote for 3-Chloro-6-nitro-1-benzothiophene-2-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-Chloro-6-nitro-1-benzothiophene-2-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-Chloro-6-nitro-1-benzothiophene-2-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.