4-Carboxycinnamonitrile
TL;DR: 4-Carboxycinnamonitrile (CAS 54718-86-4) is a chemical compound with molecular formula C10H7NO2 and molecular weight 173.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2-cyanoethenyl)benzoic acid
Also Known As: p-carboxycinnamonitrile, 4-carboxycinnamonitrile, TimTec1_001480, p-(Cyanovinyl)benzoic acid, 4-(2-cyanovinyl) benzoic acid
| Molecular Formula | C10H7NO2 |
|---|---|
| Molecular Weight | 173.05 g/mol |
| LogP | 1.92158 |
| Topological Polar Surface Area | 61.09 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 173.04768 |
| Heavy Atoms | 13 |
| Complexity | 370.90637 |
Chemical Identifiers
| CAS Number | 54718-86-4 |
|---|---|
| SMILES | C1=CC(=CC=C1C=CC#N)C(=O)O |
Product Overview
4-Carboxycinnamonitrile (CAS 54718-86-4), with molecular formula C10H7NO2 and molecular weight 173.05 g/mol. IUPAC: 4-(2-cyanoethenyl)benzoic acid.
Chemical Property Profile of 4-Carboxycinnamonitrile
Property Insights of 4-Carboxycinnamonitrile
The XLogP value of 1.92158 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Carboxycinnamonitrile. The TPSA of 61.09 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Carboxycinnamonitrile. Following Lipinski's Rule of Five, 4-Carboxycinnamonitrile has 1 hydrogen bond donor(s) and 2 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 4-Carboxycinnamonitrile?
The CAS number of 4-Carboxycinnamonitrile is 54718-86-4.
What is the molecular formula of 4-Carboxycinnamonitrile?
The molecular formula of 4-Carboxycinnamonitrile is C10H7NO2.
What is the molecular weight of 4-Carboxycinnamonitrile?
The molecular weight of 4-Carboxycinnamonitrile is 173.05 g/mol.
Where can I buy 4-Carboxycinnamonitrile?
You can request a quote for 4-Carboxycinnamonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Carboxycinnamonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Carboxycinnamonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.