Ethyl 3-(acetyloxy)-3-cyanobutanoate
TL;DR: Ethyl 3-(acetyloxy)-3-cyanobutanoate (CAS 90643-92-8) is a chemical compound with molecular formula C9H13NO4 and molecular weight 199.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-acetyloxy-3-cyanobutanoate
Also Known As: ethyl 3-acetyloxy-3-cyanobutanoate, Ethyl 3-acetyloxy-3-cyano-butanoate, ethyl 3-(acetyloxy)-3-cyanobutanoate, 3-acetoxy-3-cyano-butyric acid ethyl ester
| Molecular Formula | C9H13NO4 |
|---|---|
| Molecular Weight | 199.08 g/mol |
| LogP | 0.78498 |
| Topological Polar Surface Area | 76.39 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 199.08446 |
| Heavy Atoms | 14 |
| Complexity | 268.47574 |
Chemical Identifiers
| CAS Number | 90643-92-8 |
|---|---|
| SMILES | CCOC(=O)CC(C)(C#N)OC(=O)C |
Product Overview
Ethyl 3-(acetyloxy)-3-cyanobutanoate (CAS 90643-92-8), with molecular formula C9H13NO4 and molecular weight 199.08 g/mol. IUPAC: ethyl 3-acetyloxy-3-cyanobutanoate.
Chemical Property Profile of Ethyl 3-(acetyloxy)-3-cyanobutanoate
Property Insights of Ethyl 3-(acetyloxy)-3-cyanobutanoate
The XLogP value of 0.78498 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 3-(acetyloxy)-3-cyanobutanoate. The TPSA of 76.39 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 3-(acetyloxy)-3-cyanobutanoate. Following Lipinski's Rule of Five, Ethyl 3-(acetyloxy)-3-cyanobutanoate has 0 hydrogen bond donor(s) and 5 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-(acetyloxy)-3-cyanobutanoate?
The CAS number of Ethyl 3-(acetyloxy)-3-cyanobutanoate is 90643-92-8.
What is the molecular formula of Ethyl 3-(acetyloxy)-3-cyanobutanoate?
The molecular formula of Ethyl 3-(acetyloxy)-3-cyanobutanoate is C9H13NO4.
What is the molecular weight of Ethyl 3-(acetyloxy)-3-cyanobutanoate?
The molecular weight of Ethyl 3-(acetyloxy)-3-cyanobutanoate is 199.08 g/mol.
Where can I buy Ethyl 3-(acetyloxy)-3-cyanobutanoate?
You can request a quote for Ethyl 3-(acetyloxy)-3-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-(acetyloxy)-3-cyanobutanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-(acetyloxy)-3-cyanobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.