Ethyl 3-(4-chlorophenyl)-2-cyanobutanoate
TL;DR: Ethyl 3-(4-chlorophenyl)-2-cyanobutanoate (CAS 55417-58-8) is a chemical compound with molecular formula C13H14ClNO2 and molecular weight 251.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-(4-chlorophenyl)-2-cyanobutanoate
Also Known As: ethyl 3-(4-chlorophenyl)-2-cyanobutanoate, Ethyl 4-chloro-alpha-cyano-beta-methylbenzenepropanoate, Hydrocinnamic acid, 4-chloro-alpha-cyano-beta-methyl-, ethyl ester, Benzenepropanoic acid, 4-chloro-alpha-cyano-beta-methyl-, ethyl ester, RefChem:1084844
| Molecular Formula | C13H14ClNO2 |
|---|---|
| Molecular Weight | 251.07 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 251.0713 |
| Heavy Atoms | 17 |
| Complexity | 302.0 |
Chemical Identifiers
| CAS Number | 55417-58-8 |
|---|---|
| SMILES | CCOC(=O)C(C#N)C(C)C1=CC=C(C=C1)Cl |
| InChIKey | WHQHRKUOVFPKHH-UHFFFAOYSA-N |
Product Overview
Ethyl 3-(4-chlorophenyl)-2-cyanobutanoate (CAS 55417-58-8), with molecular formula C13H14ClNO2 and molecular weight 251.07 g/mol. IUPAC: ethyl 3-(4-chlorophenyl)-2-cyanobutanoate.
Chemical Property Profile of Ethyl 3-(4-chlorophenyl)-2-cyanobutanoate
Property Insights of Ethyl 3-(4-chlorophenyl)-2-cyanobutanoate
The XLogP value of 3.3 indicates that Ethyl 3-(4-chlorophenyl)-2-cyanobutanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.1 Ų, Ethyl 3-(4-chlorophenyl)-2-cyanobutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 3-(4-chlorophenyl)-2-cyanobutanoate 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 Ethyl 3-(4-chlorophenyl)-2-cyanobutanoate?
The CAS number of Ethyl 3-(4-chlorophenyl)-2-cyanobutanoate is 55417-58-8.
What is the molecular formula of Ethyl 3-(4-chlorophenyl)-2-cyanobutanoate?
The molecular formula of Ethyl 3-(4-chlorophenyl)-2-cyanobutanoate is C13H14ClNO2.
What is the molecular weight of Ethyl 3-(4-chlorophenyl)-2-cyanobutanoate?
The molecular weight of Ethyl 3-(4-chlorophenyl)-2-cyanobutanoate is 251.07 g/mol.
Where can I buy Ethyl 3-(4-chlorophenyl)-2-cyanobutanoate?
You can request a quote for Ethyl 3-(4-chlorophenyl)-2-cyanobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3-(4-chlorophenyl)-2-cyanobutanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-(4-chlorophenyl)-2-cyanobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.