1-Cyano-4-(2-nitrophenyl)butyl acetate
TL;DR: 1-Cyano-4-(2-nitrophenyl)butyl acetate (CAS 58868-27-2) is a chemical compound with molecular formula C13H14N2O4 and molecular weight 262.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[1-cyano-4-(2-nitrophenyl)butyl] acetate
Also Known As: 1-cyano-4-(2-nitrophenyl)butyl acetate, [1-cyano-4-(2-nitrophenyl)butyl] acetate, Benzenepentanenitrile, a-(acetyloxy)-2-nitro-
| Molecular Formula | C13H14N2O4 |
|---|---|
| Molecular Weight | 262.10 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 95.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 262.09537 |
| Heavy Atoms | 19 |
| Complexity | 369.0 |
Chemical Identifiers
| CAS Number | 58868-27-2 |
|---|---|
| SMILES | CC(=O)OC(CCCC1=CC=CC=C1[N+](=O)[O-])C#N |
| InChIKey | CCDZANKPQKNANH-UHFFFAOYSA-N |
Product Overview
1-Cyano-4-(2-nitrophenyl)butyl acetate (CAS 58868-27-2), with molecular formula C13H14N2O4 and molecular weight 262.10 g/mol. IUPAC: [1-cyano-4-(2-nitrophenyl)butyl] acetate.
Chemical Property Profile of 1-Cyano-4-(2-nitrophenyl)butyl acetate
Property Insights of 1-Cyano-4-(2-nitrophenyl)butyl acetate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Cyano-4-(2-nitrophenyl)butyl acetate. The TPSA of 95.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Cyano-4-(2-nitrophenyl)butyl acetate. Following Lipinski's Rule of Five, 1-Cyano-4-(2-nitrophenyl)butyl acetate 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-4-(2-nitrophenyl)butyl acetate?
The CAS number of 1-Cyano-4-(2-nitrophenyl)butyl acetate is 58868-27-2.
What is the molecular formula of 1-Cyano-4-(2-nitrophenyl)butyl acetate?
The molecular formula of 1-Cyano-4-(2-nitrophenyl)butyl acetate is C13H14N2O4.
What is the molecular weight of 1-Cyano-4-(2-nitrophenyl)butyl acetate?
The molecular weight of 1-Cyano-4-(2-nitrophenyl)butyl acetate is 262.10 g/mol.
Where can I buy 1-Cyano-4-(2-nitrophenyl)butyl acetate?
You can request a quote for 1-Cyano-4-(2-nitrophenyl)butyl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Cyano-4-(2-nitrophenyl)butyl acetate?
Yes, KEHONG BIO provides custom synthesis services for 1-Cyano-4-(2-nitrophenyl)butyl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.