Ethyl 4-nitrophenyl (4-cyanobutyl)phosphonate
TL;DR: Ethyl 4-nitrophenyl (4-cyanobutyl)phosphonate (CAS 74038-38-3) is a chemical compound with molecular formula C13H17N2O5P and molecular weight 312.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[ethoxy-(4-nitrophenoxy)phosphoryl]pentanenitrile
Also Known As: phosphonicacidethyl4-nitrophenylester, Ethyl 4-nitrophenyl (4-cyanobutyl)phosphonate, (4-Cyanobutyl)phosphonic acid ethyl p-nitrophenyl ester, 5-[ethoxy-(4-nitrophenoxy)phosphoryl]pentanenitrile, Phosphonic acid, (4-cyanobutyl)-, ethyl p-nitrophenyl ester
| Molecular Formula | C13H17N2O5P |
|---|---|
| Molecular Weight | 312.09 g/mol |
| LogP | 3.89708 |
| Topological Polar Surface Area | 102.46 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 9 |
| Exact Mass | 312.0875 |
| Heavy Atoms | 21 |
| Complexity | 552.67523 |
Chemical Identifiers
| CAS Number | 74038-38-3 |
|---|---|
| SMILES | CCOP(=O)(CCCCC#N)OC1=CC=C(C=C1)[N+](=O)[O-] |
Product Overview
Ethyl 4-nitrophenyl (4-cyanobutyl)phosphonate (CAS 74038-38-3), with molecular formula C13H17N2O5P and molecular weight 312.09 g/mol. IUPAC: 5-[ethoxy-(4-nitrophenoxy)phosphoryl]pentanenitrile.
Chemical Property Profile of Ethyl 4-nitrophenyl (4-cyanobutyl)phosphonate
Property Insights of Ethyl 4-nitrophenyl (4-cyanobutyl)phosphonate
The XLogP value of 3.89708 indicates that Ethyl 4-nitrophenyl (4-cyanobutyl)phosphonate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 102.46 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 4-nitrophenyl (4-cyanobutyl)phosphonate. Following Lipinski's Rule of Five, Ethyl 4-nitrophenyl (4-cyanobutyl)phosphonate has 0 hydrogen bond donor(s) and 6 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 4-nitrophenyl (4-cyanobutyl)phosphonate?
The CAS number of Ethyl 4-nitrophenyl (4-cyanobutyl)phosphonate is 74038-38-3.
What is the molecular formula of Ethyl 4-nitrophenyl (4-cyanobutyl)phosphonate?
The molecular formula of Ethyl 4-nitrophenyl (4-cyanobutyl)phosphonate is C13H17N2O5P.
What is the molecular weight of Ethyl 4-nitrophenyl (4-cyanobutyl)phosphonate?
The molecular weight of Ethyl 4-nitrophenyl (4-cyanobutyl)phosphonate is 312.09 g/mol.
Where can I buy Ethyl 4-nitrophenyl (4-cyanobutyl)phosphonate?
You can request a quote for Ethyl 4-nitrophenyl (4-cyanobutyl)phosphonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4-nitrophenyl (4-cyanobutyl)phosphonate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-nitrophenyl (4-cyanobutyl)phosphonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.