Diethyl(1-cyano-2-phenylethyl)phosphonate
TL;DR: Diethyl(1-cyano-2-phenylethyl)phosphonate (CAS 34491-79-7) is a chemical compound with molecular formula C13H18NO3P and molecular weight 267.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-diethoxyphosphoryl-3-phenylpropanenitrile
Also Known As: diethyl(1-cyano-2-phenylethyl)phosphonate, Phosphonic acid, diethyl ester, 2-diethoxyphosphoryl-3-phenylpropanenitrile, diethyl (1-cyano-2-phenylethyl)phosphonate, Diethyl-1-cyano-2-phenylethanphosphonat
| Molecular Formula | C13H18NO3P |
|---|---|
| Molecular Weight | 267.10 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 59.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 267.10242 |
| Heavy Atoms | 18 |
| Complexity | 320.0 |
Chemical Identifiers
| CAS Number | 34491-79-7 |
|---|---|
| SMILES | CCOP(=O)(C(CC1=CC=CC=C1)C#N)OCC |
| InChIKey | YJFAVIJLCJSTDK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Diethyl(1-cyano-2-phenylethyl)phosphonate (CAS 34491-79-7), with molecular formula C13H18NO3P and molecular weight 267.10 g/mol. IUPAC: 2-diethoxyphosphoryl-3-phenylpropanenitrile.
Chemical Property Profile of Diethyl(1-cyano-2-phenylethyl)phosphonate
Property Insights of Diethyl(1-cyano-2-phenylethyl)phosphonate
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl(1-cyano-2-phenylethyl)phosphonate. With a topological polar surface area (TPSA) of 59.3 Ų, Diethyl(1-cyano-2-phenylethyl)phosphonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Diethyl(1-cyano-2-phenylethyl)phosphonate 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 Diethyl(1-cyano-2-phenylethyl)phosphonate?
The CAS number of Diethyl(1-cyano-2-phenylethyl)phosphonate is 34491-79-7.
What is the molecular formula of Diethyl(1-cyano-2-phenylethyl)phosphonate?
The molecular formula of Diethyl(1-cyano-2-phenylethyl)phosphonate is C13H18NO3P.
What is the molecular weight of Diethyl(1-cyano-2-phenylethyl)phosphonate?
The molecular weight of Diethyl(1-cyano-2-phenylethyl)phosphonate is 267.10 g/mol.
Where can I buy Diethyl(1-cyano-2-phenylethyl)phosphonate?
You can request a quote for Diethyl(1-cyano-2-phenylethyl)phosphonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl(1-cyano-2-phenylethyl)phosphonate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl(1-cyano-2-phenylethyl)phosphonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.