3-(1-Cyanoethyl)benzoic acid
TL;DR: 3-(1-Cyanoethyl)benzoic acid (CAS 5537-71-3) is a chemical compound with molecular formula C10H9NO2 and molecular weight 175.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1-cyanoethyl)benzoic acid
Also Known As: 3-(1-Cyanoethyl)benzoic acid, null, m-(1-Cyanoethyl)benzoic acid, Ketoprofen EP Impurity G, 3- benzoicacid
| Molecular Formula | C10H9NO2 |
|---|---|
| Molecular Weight | 175.06 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 61.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 175.06332 |
| Heavy Atoms | 13 |
| Complexity | 241.0 |
Chemical Identifiers
| CAS Number | 5537-71-3 |
|---|---|
| SMILES | CC(C#N)C1=CC(=CC=C1)C(=O)O |
| InChIKey | IRYIYPWRXROPSX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(1-Cyanoethyl)benzoic acid (CAS 5537-71-3), with molecular formula C10H9NO2 and molecular weight 175.06 g/mol. IUPAC: 3-(1-cyanoethyl)benzoic acid.
Chemical Property Profile of 3-(1-Cyanoethyl)benzoic acid
Property Insights of 3-(1-Cyanoethyl)benzoic acid
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(1-Cyanoethyl)benzoic acid. The TPSA of 61.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(1-Cyanoethyl)benzoic acid. Following Lipinski's Rule of Five, 3-(1-Cyanoethyl)benzoic acid 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-(1-Cyanoethyl)benzoic acid?
The CAS number of 3-(1-Cyanoethyl)benzoic acid is 5537-71-3.
What is the molecular formula of 3-(1-Cyanoethyl)benzoic acid?
The molecular formula of 3-(1-Cyanoethyl)benzoic acid is C10H9NO2.
What is the molecular weight of 3-(1-Cyanoethyl)benzoic acid?
The molecular weight of 3-(1-Cyanoethyl)benzoic acid is 175.06 g/mol.
Where can I buy 3-(1-Cyanoethyl)benzoic acid?
You can request a quote for 3-(1-Cyanoethyl)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(1-Cyanoethyl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(1-Cyanoethyl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.