4-Methoxycarbonylcinnamonitrile
TL;DR: 4-Methoxycarbonylcinnamonitrile (CAS 142016-16-8) is a chemical compound with molecular formula C11H9NO2 and molecular weight 187.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(2-cyanoethenyl)benzoate
Also Known As: 4-methoxycarbonylcinnamonitrile, methyl 4-(2-cyanoeth-1-en-1-yl)benzoate, methyl 4-(2-cyanoethenyl)benzoate, Benzoic acid, 4-(2-cyanoethenyl)-, methyl ester
| Molecular Formula | C11H9NO2 |
|---|---|
| Molecular Weight | 187.06 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 187.06332 |
| Heavy Atoms | 14 |
| Complexity | 266.0 |
Chemical Identifiers
| CAS Number | 142016-16-8 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)C=CC#N |
| InChIKey | QEXRDLACHBWICR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Methoxycarbonylcinnamonitrile (CAS 142016-16-8), with molecular formula C11H9NO2 and molecular weight 187.06 g/mol. IUPAC: methyl 4-(2-cyanoethenyl)benzoate.
Chemical Property Profile of 4-Methoxycarbonylcinnamonitrile
Property Insights of 4-Methoxycarbonylcinnamonitrile
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Methoxycarbonylcinnamonitrile. With a topological polar surface area (TPSA) of 50.1 Ų, 4-Methoxycarbonylcinnamonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Methoxycarbonylcinnamonitrile has 0 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-Methoxycarbonylcinnamonitrile?
The CAS number of 4-Methoxycarbonylcinnamonitrile is 142016-16-8.
What is the molecular formula of 4-Methoxycarbonylcinnamonitrile?
The molecular formula of 4-Methoxycarbonylcinnamonitrile is C11H9NO2.
What is the molecular weight of 4-Methoxycarbonylcinnamonitrile?
The molecular weight of 4-Methoxycarbonylcinnamonitrile is 187.06 g/mol.
Where can I buy 4-Methoxycarbonylcinnamonitrile?
You can request a quote for 4-Methoxycarbonylcinnamonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methoxycarbonylcinnamonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Methoxycarbonylcinnamonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.