Ethaneperoxoic acid, 1-cyano-1-phenylbutyl ester
TL;DR: Ethaneperoxoic acid, 1-cyano-1-phenylbutyl ester (CAS 58422-71-2) is a chemical compound with molecular formula C13H15NO3 and molecular weight 233.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1-cyano-1-phenylbutyl) ethaneperoxoate
Also Known As: 1-Cyano-1-phenylbutyl ethaneperoxoate, Ethaneperoxoic acid, 1-cyano-1-phenylbutyl ester, Peraceticacid1-cyano-1-phenylbutylester, (1-cyano-1-phenylbutyl) ethaneperoxoate, 1-Cyano-1-phenylbutyl ethaneperoxoate #
| Molecular Formula | C13H15NO3 |
|---|---|
| Molecular Weight | 233.11 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 59.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 233.1052 |
| Heavy Atoms | 17 |
| Complexity | 301.0 |
Chemical Identifiers
| CAS Number | 58422-71-2 |
|---|---|
| SMILES | CCCC(C#N)(C1=CC=CC=C1)OOC(=O)C |
| InChIKey | WOELELPFUOGLJE-UHFFFAOYSA-N |
Product Overview
Ethaneperoxoic acid, 1-cyano-1-phenylbutyl ester (CAS 58422-71-2), with molecular formula C13H15NO3 and molecular weight 233.11 g/mol. IUPAC: (1-cyano-1-phenylbutyl) ethaneperoxoate.
Chemical Property Profile of Ethaneperoxoic acid, 1-cyano-1-phenylbutyl ester
Property Insights of Ethaneperoxoic acid, 1-cyano-1-phenylbutyl ester
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethaneperoxoic acid, 1-cyano-1-phenylbutyl ester. With a topological polar surface area (TPSA) of 59.3 Ų, Ethaneperoxoic acid, 1-cyano-1-phenylbutyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethaneperoxoic acid, 1-cyano-1-phenylbutyl ester 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 Ethaneperoxoic acid, 1-cyano-1-phenylbutyl ester?
The CAS number of Ethaneperoxoic acid, 1-cyano-1-phenylbutyl ester is 58422-71-2.
What is the molecular formula of Ethaneperoxoic acid, 1-cyano-1-phenylbutyl ester?
The molecular formula of Ethaneperoxoic acid, 1-cyano-1-phenylbutyl ester is C13H15NO3.
What is the molecular weight of Ethaneperoxoic acid, 1-cyano-1-phenylbutyl ester?
The molecular weight of Ethaneperoxoic acid, 1-cyano-1-phenylbutyl ester is 233.11 g/mol.
Where can I buy Ethaneperoxoic acid, 1-cyano-1-phenylbutyl ester?
You can request a quote for Ethaneperoxoic acid, 1-cyano-1-phenylbutyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethaneperoxoic acid, 1-cyano-1-phenylbutyl ester?
Yes, KEHONG BIO provides custom synthesis services for Ethaneperoxoic acid, 1-cyano-1-phenylbutyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.