Methyl 2-cyano-3-phenylpropanoate
TL;DR: Methyl 2-cyano-3-phenylpropanoate (CAS 57519-78-5) is a chemical compound with molecular formula C11H11NO2 and molecular weight 189.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-cyano-3-phenylpropanoate
Also Known As: Methyl 2-cyano-3-phenylpropanoate, Methyl 2-cyano-3-phenylpropanoate #, Benzyl-cyano-acetic acid methyl ester, 2-Cyano-3-phenylpropanoic acid methyl ester, 2-Cyano-3-phenylpropionic acid methyl ester
| Molecular Formula | C11H11NO2 |
|---|---|
| Molecular Weight | 189.08 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 189.07898 |
| Heavy Atoms | 14 |
| Complexity | 235.0 |
Chemical Identifiers
| CAS Number | 57519-78-5 |
|---|---|
| SMILES | COC(=O)C(CC1=CC=CC=C1)C#N |
| InChIKey | LQAFHLCKDSSNNH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 2-cyano-3-phenylpropanoate (CAS 57519-78-5), with molecular formula C11H11NO2 and molecular weight 189.08 g/mol. IUPAC: methyl 2-cyano-3-phenylpropanoate.
Chemical Property Profile of Methyl 2-cyano-3-phenylpropanoate
Property Insights of Methyl 2-cyano-3-phenylpropanoate
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-cyano-3-phenylpropanoate. With a topological polar surface area (TPSA) of 50.1 Ų, Methyl 2-cyano-3-phenylpropanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 2-cyano-3-phenylpropanoate 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 Methyl 2-cyano-3-phenylpropanoate?
The CAS number of Methyl 2-cyano-3-phenylpropanoate is 57519-78-5.
What is the molecular formula of Methyl 2-cyano-3-phenylpropanoate?
The molecular formula of Methyl 2-cyano-3-phenylpropanoate is C11H11NO2.
What is the molecular weight of Methyl 2-cyano-3-phenylpropanoate?
The molecular weight of Methyl 2-cyano-3-phenylpropanoate is 189.08 g/mol.
Where can I buy Methyl 2-cyano-3-phenylpropanoate?
You can request a quote for Methyl 2-cyano-3-phenylpropanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-cyano-3-phenylpropanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-cyano-3-phenylpropanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.