3-Methyl-5-nitro-1-benzothiophene-2-carboxylic acid
TL;DR: 3-Methyl-5-nitro-1-benzothiophene-2-carboxylic acid (CAS 17613-44-4) is a chemical compound with molecular formula C10H7NO4S and molecular weight 237.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-5-nitro-1-benzothiophene-2-carboxylic acid
Also Known As: 3-methyl-5-nitro-1-benzothiophene-2-carboxylic acid, Benzo[b]thiophene-2-carboxylic acid, 3-methyl-5-nitro-, 5-nitro-3-methyl-1-benzothiophene-2-carboxylic acid, 3-Methyl-5-nitro-benzothiophen-2-carbonsaeure, 3-Methyl-5-nitro-benzothiophene-2-carboxylic acid
| Molecular Formula | C10H7NO4S |
|---|---|
| Molecular Weight | 237.01 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 111.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 237.00958 |
| Heavy Atoms | 16 |
| Complexity | 316.0 |
Chemical Identifiers
| CAS Number | 17613-44-4 |
|---|---|
| SMILES | CC1=C(SC2=C1C=C(C=C2)[N+](=O)[O-])C(=O)O |
| InChIKey | MPHOQACYYKZYIG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methyl-5-nitro-1-benzothiophene-2-carboxylic acid (CAS 17613-44-4), with molecular formula C10H7NO4S and molecular weight 237.01 g/mol. IUPAC: 3-methyl-5-nitro-1-benzothiophene-2-carboxylic acid.
Chemical Property Profile of 3-Methyl-5-nitro-1-benzothiophene-2-carboxylic acid
Property Insights of 3-Methyl-5-nitro-1-benzothiophene-2-carboxylic acid
The XLogP value of 3.0 indicates that 3-Methyl-5-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-Methyl-5-nitro-1-benzothiophene-2-carboxylic acid. Following Lipinski's Rule of Five, 3-Methyl-5-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-Methyl-5-nitro-1-benzothiophene-2-carboxylic acid?
The CAS number of 3-Methyl-5-nitro-1-benzothiophene-2-carboxylic acid is 17613-44-4.
What is the molecular formula of 3-Methyl-5-nitro-1-benzothiophene-2-carboxylic acid?
The molecular formula of 3-Methyl-5-nitro-1-benzothiophene-2-carboxylic acid is C10H7NO4S.
What is the molecular weight of 3-Methyl-5-nitro-1-benzothiophene-2-carboxylic acid?
The molecular weight of 3-Methyl-5-nitro-1-benzothiophene-2-carboxylic acid is 237.01 g/mol.
Where can I buy 3-Methyl-5-nitro-1-benzothiophene-2-carboxylic acid?
You can request a quote for 3-Methyl-5-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-Methyl-5-nitro-1-benzothiophene-2-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-5-nitro-1-benzothiophene-2-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.