Ethyl 2-benzoyl-4-cyanobutanoate
TL;DR: Ethyl 2-benzoyl-4-cyanobutanoate (CAS 6264-81-9) is a chemical compound with molecular formula C14H15NO3 and molecular weight 245.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-benzoyl-4-cyanobutanoate
Also Known As: ethyl 2-benzoyl-4-cyanobutanoate, ethyl2-benzoyl-4-cyanobutanoate, ETHYL 2-BENZOYL-4-CYANO-BUTANOATE, ethyl2-benzoyl-4-cyano-butanoate, 2-Benzoyl-4-cyan-buttersaeure-aethylester
| Molecular Formula | C14H15NO3 |
|---|---|
| Molecular Weight | 245.11 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 67.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 245.1052 |
| Heavy Atoms | 18 |
| Complexity | 336.0 |
Chemical Identifiers
| CAS Number | 6264-81-9 |
|---|---|
| SMILES | CCOC(=O)C(CCC#N)C(=O)C1=CC=CC=C1 |
| InChIKey | BNHMUKSUHCFTQB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 2-benzoyl-4-cyanobutanoate (CAS 6264-81-9), with molecular formula C14H15NO3 and molecular weight 245.11 g/mol. IUPAC: ethyl 2-benzoyl-4-cyanobutanoate.
Chemical Property Profile of Ethyl 2-benzoyl-4-cyanobutanoate
Property Insights of Ethyl 2-benzoyl-4-cyanobutanoate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-benzoyl-4-cyanobutanoate. The TPSA of 67.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 2-benzoyl-4-cyanobutanoate. Following Lipinski's Rule of Five, Ethyl 2-benzoyl-4-cyanobutanoate has 0 hydrogen bond donor(s) and 4 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 2-benzoyl-4-cyanobutanoate?
The CAS number of Ethyl 2-benzoyl-4-cyanobutanoate is 6264-81-9.
What is the molecular formula of Ethyl 2-benzoyl-4-cyanobutanoate?
The molecular formula of Ethyl 2-benzoyl-4-cyanobutanoate is C14H15NO3.
What is the molecular weight of Ethyl 2-benzoyl-4-cyanobutanoate?
The molecular weight of Ethyl 2-benzoyl-4-cyanobutanoate is 245.11 g/mol.
Where can I buy Ethyl 2-benzoyl-4-cyanobutanoate?
You can request a quote for Ethyl 2-benzoyl-4-cyanobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-benzoyl-4-cyanobutanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-benzoyl-4-cyanobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.