1-Cyano-1-(ethoxycarbonyl)pentyl benzoate
TL;DR: 1-Cyano-1-(ethoxycarbonyl)pentyl benzoate (CAS 19788-60-4) is a chemical compound with molecular formula C16H19NO4 and molecular weight 289.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-cyano-1-ethoxy-1-oxohexan-2-yl) benzoate
Also Known As: 1-Cyano-1-(ethoxycarbonyl)pentyl benzoate, ethyl 2-(benzoyloxy)-2-cyanohexanoate, (2-cyano-1-ethoxy-1-oxohexan-2-yl) benzoate, 2-Cyano-2-(benzoyloxy)hexanoic acid ethyl ester, 1-Cyano-1-(ethoxycarbonyl)pentyl benzoate #
| Molecular Formula | C16H19NO4 |
|---|---|
| Molecular Weight | 289.13 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 76.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Exact Mass | 289.1314 |
| Heavy Atoms | 21 |
| Complexity | 406.0 |
Chemical Identifiers
| CAS Number | 19788-60-4 |
|---|---|
| SMILES | CCCCC(C#N)(C(=O)OCC)OC(=O)C1=CC=CC=C1 |
| InChIKey | CWHLGKBVELSITM-UHFFFAOYSA-N |
Product Overview
1-Cyano-1-(ethoxycarbonyl)pentyl benzoate (CAS 19788-60-4), with molecular formula C16H19NO4 and molecular weight 289.13 g/mol. IUPAC: (2-cyano-1-ethoxy-1-oxohexan-2-yl) benzoate.
Chemical Property Profile of 1-Cyano-1-(ethoxycarbonyl)pentyl benzoate
Property Insights of 1-Cyano-1-(ethoxycarbonyl)pentyl benzoate
The XLogP value of 3.7 indicates that 1-Cyano-1-(ethoxycarbonyl)pentyl benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 76.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Cyano-1-(ethoxycarbonyl)pentyl benzoate. Following Lipinski's Rule of Five, 1-Cyano-1-(ethoxycarbonyl)pentyl benzoate 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 1-Cyano-1-(ethoxycarbonyl)pentyl benzoate?
The CAS number of 1-Cyano-1-(ethoxycarbonyl)pentyl benzoate is 19788-60-4.
What is the molecular formula of 1-Cyano-1-(ethoxycarbonyl)pentyl benzoate?
The molecular formula of 1-Cyano-1-(ethoxycarbonyl)pentyl benzoate is C16H19NO4.
What is the molecular weight of 1-Cyano-1-(ethoxycarbonyl)pentyl benzoate?
The molecular weight of 1-Cyano-1-(ethoxycarbonyl)pentyl benzoate is 289.13 g/mol.
Where can I buy 1-Cyano-1-(ethoxycarbonyl)pentyl benzoate?
You can request a quote for 1-Cyano-1-(ethoxycarbonyl)pentyl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Cyano-1-(ethoxycarbonyl)pentyl benzoate?
Yes, KEHONG BIO provides custom synthesis services for 1-Cyano-1-(ethoxycarbonyl)pentyl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.