Ethyl 2-cyano-3,3-dimethyl-4-phenylbutanoate
TL;DR: Ethyl 2-cyano-3,3-dimethyl-4-phenylbutanoate (CAS 104752-47-8) is a chemical compound with molecular formula C15H19NO2 and molecular weight 245.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-cyano-3,3-dimethyl-4-phenylbutanoate
Also Known As: ethyl 2-cyano-3,3-dimethyl-4-phenylbutanoate, RefChem:342751
| Molecular Formula | C15H19NO2 |
|---|---|
| Molecular Weight | 245.14 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 245.14159 |
| Heavy Atoms | 18 |
| Complexity | 321.0 |
Chemical Identifiers
| CAS Number | 104752-47-8 |
|---|---|
| SMILES | CCOC(=O)C(C#N)C(C)(C)CC1=CC=CC=C1 |
| InChIKey | LOWMDATZYUGOFX-UHFFFAOYSA-N |
Product Overview
Ethyl 2-cyano-3,3-dimethyl-4-phenylbutanoate (CAS 104752-47-8), with molecular formula C15H19NO2 and molecular weight 245.14 g/mol. IUPAC: ethyl 2-cyano-3,3-dimethyl-4-phenylbutanoate.
Chemical Property Profile of Ethyl 2-cyano-3,3-dimethyl-4-phenylbutanoate
Property Insights of Ethyl 2-cyano-3,3-dimethyl-4-phenylbutanoate
The XLogP value of 3.5 indicates that Ethyl 2-cyano-3,3-dimethyl-4-phenylbutanoate 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 2-cyano-3,3-dimethyl-4-phenylbutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 2-cyano-3,3-dimethyl-4-phenylbutanoate 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 2-cyano-3,3-dimethyl-4-phenylbutanoate?
The CAS number of Ethyl 2-cyano-3,3-dimethyl-4-phenylbutanoate is 104752-47-8.
What is the molecular formula of Ethyl 2-cyano-3,3-dimethyl-4-phenylbutanoate?
The molecular formula of Ethyl 2-cyano-3,3-dimethyl-4-phenylbutanoate is C15H19NO2.
What is the molecular weight of Ethyl 2-cyano-3,3-dimethyl-4-phenylbutanoate?
The molecular weight of Ethyl 2-cyano-3,3-dimethyl-4-phenylbutanoate is 245.14 g/mol.
Where can I buy Ethyl 2-cyano-3,3-dimethyl-4-phenylbutanoate?
You can request a quote for Ethyl 2-cyano-3,3-dimethyl-4-phenylbutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-cyano-3,3-dimethyl-4-phenylbutanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-cyano-3,3-dimethyl-4-phenylbutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.