3-Hydroxy-1-benzothiophene-2-carbonitrile
TL;DR: 3-Hydroxy-1-benzothiophene-2-carbonitrile (CAS 57477-69-7) is a chemical compound with molecular formula C9H5NOS and molecular weight 175.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-hydroxy-1-benzothiophene-2-carbonitrile
Also Known As: 3-hydroxy-1-benzothiophene-2-carbonitrile, 3-Hydroxybenzo[b]thiophene-2-carbonitrile, 3-hydroxybenzothiophene-2-carbonitrile, 2-Cyano-3-hydroxybenzo<4.5>thiophen, 3-hydroxy-benzo[b]thiophene-2-carbonitrile
| Molecular Formula | C9H5NOS |
|---|---|
| Molecular Weight | 175.01 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 72.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 175.00919 |
| Heavy Atoms | 12 |
| Complexity | 222.0 |
Chemical Identifiers
| CAS Number | 57477-69-7 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=C(S2)C#N)O |
| InChIKey | DOXMOBZBFOKSIQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Hydroxy-1-benzothiophene-2-carbonitrile (CAS 57477-69-7), with molecular formula C9H5NOS and molecular weight 175.01 g/mol. IUPAC: 3-hydroxy-1-benzothiophene-2-carbonitrile.
Chemical Property Profile of 3-Hydroxy-1-benzothiophene-2-carbonitrile
Property Insights of 3-Hydroxy-1-benzothiophene-2-carbonitrile
The XLogP value of 3.2 indicates that 3-Hydroxy-1-benzothiophene-2-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Hydroxy-1-benzothiophene-2-carbonitrile. Following Lipinski's Rule of Five, 3-Hydroxy-1-benzothiophene-2-carbonitrile has 1 hydrogen bond donor(s) and 3 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-Hydroxy-1-benzothiophene-2-carbonitrile?
The CAS number of 3-Hydroxy-1-benzothiophene-2-carbonitrile is 57477-69-7.
What is the molecular formula of 3-Hydroxy-1-benzothiophene-2-carbonitrile?
The molecular formula of 3-Hydroxy-1-benzothiophene-2-carbonitrile is C9H5NOS.
What is the molecular weight of 3-Hydroxy-1-benzothiophene-2-carbonitrile?
The molecular weight of 3-Hydroxy-1-benzothiophene-2-carbonitrile is 175.01 g/mol.
Where can I buy 3-Hydroxy-1-benzothiophene-2-carbonitrile?
You can request a quote for 3-Hydroxy-1-benzothiophene-2-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Hydroxy-1-benzothiophene-2-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Hydroxy-1-benzothiophene-2-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.