4-Chloro-alpha-cyanocinnamic acid
TL;DR: 4-Chloro-alpha-cyanocinnamic acid (CAS 69727-07-7) is a chemical compound with molecular formula C10H6ClNO2 and molecular weight 207.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(4-chlorophenyl)-2-cyanoprop-2-enoic acid
Also Known As: Cl-CCA cpd, 4-chloro-alpha-cyanocinnamic acid, 3-(4-chlorophenyl)-2-cyanoprop-2-enoic acid, 3-(4-chlorophenyl)-2-cyanoacrylic acid, alpha-cyano-4-chloro cinnamic acid
| Molecular Formula | C10H6ClNO2 |
|---|---|
| Molecular Weight | 207.01 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 61.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 207.00871 |
| Heavy Atoms | 14 |
| Complexity | 294.0 |
Chemical Identifiers
| CAS Number | 69727-07-7 |
|---|---|
| SMILES | C1=CC(=CC=C1C=C(C#N)C(=O)O)Cl |
| InChIKey | MXCRRKYUQNHWLJ-UHFFFAOYSA-N |
Product Overview
4-Chloro-alpha-cyanocinnamic acid (CAS 69727-07-7), with molecular formula C10H6ClNO2 and molecular weight 207.01 g/mol. IUPAC: 3-(4-chlorophenyl)-2-cyanoprop-2-enoic acid.
Chemical Property Profile of 4-Chloro-alpha-cyanocinnamic acid
Property Insights of 4-Chloro-alpha-cyanocinnamic acid
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Chloro-alpha-cyanocinnamic acid. The TPSA of 61.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Chloro-alpha-cyanocinnamic acid. Following Lipinski's Rule of Five, 4-Chloro-alpha-cyanocinnamic 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 4-Chloro-alpha-cyanocinnamic acid?
The CAS number of 4-Chloro-alpha-cyanocinnamic acid is 69727-07-7.
What is the molecular formula of 4-Chloro-alpha-cyanocinnamic acid?
The molecular formula of 4-Chloro-alpha-cyanocinnamic acid is C10H6ClNO2.
What is the molecular weight of 4-Chloro-alpha-cyanocinnamic acid?
The molecular weight of 4-Chloro-alpha-cyanocinnamic acid is 207.01 g/mol.
Where can I buy 4-Chloro-alpha-cyanocinnamic acid?
You can request a quote for 4-Chloro-alpha-cyanocinnamic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Chloro-alpha-cyanocinnamic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-Chloro-alpha-cyanocinnamic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.