Diethyl (4-Cyanobenzyl)phosphonate
TL;DR: Diethyl (4-Cyanobenzyl)phosphonate (CAS 23973-65-1) is a chemical compound with molecular formula C12H16NO3P and molecular weight 253.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(diethoxyphosphorylmethyl)benzonitrile
Also Known As: diethyl 4-cyanobenzylphosphonate, Diethyl (4-Cyanobenzyl)phosphonate, 4-(diethoxyphosphorylmethyl)benzonitrile, diethyl(4-cyanobenzyl)phosphonate, (4-Cyanobenzyl)phosphonic Acid Diethyl Ester
| Molecular Formula | C12H16NO3P |
|---|---|
| Molecular Weight | 253.09 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 59.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 253.08678 |
| Heavy Atoms | 17 |
| Complexity | 305.0 |
Chemical Identifiers
| CAS Number | 23973-65-1 |
|---|---|
| SMILES | CCOP(=O)(CC1=CC=C(C=C1)C#N)OCC |
| InChIKey | MFXWOYIWKNJHPC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Diethyl (4-Cyanobenzyl)phosphonate (CAS 23973-65-1), with molecular formula C12H16NO3P and molecular weight 253.09 g/mol. IUPAC: 4-(diethoxyphosphorylmethyl)benzonitrile.
Chemical Property Profile of Diethyl (4-Cyanobenzyl)phosphonate
Property Insights of Diethyl (4-Cyanobenzyl)phosphonate
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl (4-Cyanobenzyl)phosphonate. With a topological polar surface area (TPSA) of 59.3 Ų, Diethyl (4-Cyanobenzyl)phosphonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Diethyl (4-Cyanobenzyl)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 (4-Cyanobenzyl)phosphonate?
The CAS number of Diethyl (4-Cyanobenzyl)phosphonate is 23973-65-1.
What is the molecular formula of Diethyl (4-Cyanobenzyl)phosphonate?
The molecular formula of Diethyl (4-Cyanobenzyl)phosphonate is C12H16NO3P.
What is the molecular weight of Diethyl (4-Cyanobenzyl)phosphonate?
The molecular weight of Diethyl (4-Cyanobenzyl)phosphonate is 253.09 g/mol.
Where can I buy Diethyl (4-Cyanobenzyl)phosphonate?
You can request a quote for Diethyl (4-Cyanobenzyl)phosphonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl (4-Cyanobenzyl)phosphonate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl (4-Cyanobenzyl)phosphonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.