Ethyl gamma-cyano-gamma-methylbenzenebutanoate
TL;DR: Ethyl gamma-cyano-gamma-methylbenzenebutanoate (CAS 2572-92-1) is a chemical compound with molecular formula C14H17NO2 and molecular weight 231.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-cyano-4-phenylpentanoate
Also Known As: ethyl 4-cyano-4-phenylpentanoate, Ethyl 4-cyano-4-phenylvalerate, Ethyl gamma-cyano-gamma-methylbenzenebutyrate, Ethyl gamma-cyano-gamma-methylbenzenebutanoate, Ethyl I(3)-cyano-I(3)-methylbenzenebutanoate
| Molecular Formula | C14H17NO2 |
|---|---|
| Molecular Weight | 231.13 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 231.12593 |
| Heavy Atoms | 17 |
| Complexity | 299.0 |
Chemical Identifiers
| CAS Number | 2572-92-1 |
|---|---|
| SMILES | CCOC(=O)CCC(C)(C#N)C1=CC=CC=C1 |
| InChIKey | PNOOWJWGNVEQPV-UHFFFAOYSA-N |
Product Overview
Ethyl gamma-cyano-gamma-methylbenzenebutanoate (CAS 2572-92-1), with molecular formula C14H17NO2 and molecular weight 231.13 g/mol. IUPAC: ethyl 4-cyano-4-phenylpentanoate.
Chemical Property Profile of Ethyl gamma-cyano-gamma-methylbenzenebutanoate
Property Insights of Ethyl gamma-cyano-gamma-methylbenzenebutanoate
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl gamma-cyano-gamma-methylbenzenebutanoate. With a topological polar surface area (TPSA) of 50.1 Ų, Ethyl gamma-cyano-gamma-methylbenzenebutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl gamma-cyano-gamma-methylbenzenebutanoate 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 gamma-cyano-gamma-methylbenzenebutanoate?
The CAS number of Ethyl gamma-cyano-gamma-methylbenzenebutanoate is 2572-92-1.
What is the molecular formula of Ethyl gamma-cyano-gamma-methylbenzenebutanoate?
The molecular formula of Ethyl gamma-cyano-gamma-methylbenzenebutanoate is C14H17NO2.
What is the molecular weight of Ethyl gamma-cyano-gamma-methylbenzenebutanoate?
The molecular weight of Ethyl gamma-cyano-gamma-methylbenzenebutanoate is 231.13 g/mol.
Where can I buy Ethyl gamma-cyano-gamma-methylbenzenebutanoate?
You can request a quote for Ethyl gamma-cyano-gamma-methylbenzenebutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl gamma-cyano-gamma-methylbenzenebutanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl gamma-cyano-gamma-methylbenzenebutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.