3-(1,3-Benzodioxol-5-yl)-2-diethoxyphosphorylprop-2-enenitrile
TL;DR: 3-(1,3-Benzodioxol-5-yl)-2-diethoxyphosphorylprop-2-enenitrile (CAS 66577-01-3) is a chemical compound with molecular formula C14H16NO5P and molecular weight 309.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1,3-benzodioxol-5-yl)-2-diethoxyphosphorylprop-2-enenitrile
Also Known As: Diethyl 3,4-methylenedioxy-.alpha.-phosphono cinnamonitrile, 3-(1,3-benzodioxol-5-yl)-2-diethoxyphosphorylprop-2-enenitrile, Phosphonic acid,[2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-, diethyl ester (9CI)
| Molecular Formula | C14H16NO5P |
|---|---|
| Molecular Weight | 309.08 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 77.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 309.0766 |
| Heavy Atoms | 21 |
| Complexity | 473.0 |
Chemical Identifiers
| CAS Number | 66577-01-3 |
|---|---|
| SMILES | CCOP(=O)(C(=CC1=CC2=C(C=C1)OCO2)C#N)OCC |
| InChIKey | QCROMILSZYPNDA-UHFFFAOYSA-N |
Product Overview
3-(1,3-Benzodioxol-5-yl)-2-diethoxyphosphorylprop-2-enenitrile (CAS 66577-01-3), with molecular formula C14H16NO5P and molecular weight 309.08 g/mol. IUPAC: 3-(1,3-benzodioxol-5-yl)-2-diethoxyphosphorylprop-2-enenitrile.
Chemical Property Profile of 3-(1,3-Benzodioxol-5-yl)-2-diethoxyphosphorylprop-2-enenitrile
Property Insights of 3-(1,3-Benzodioxol-5-yl)-2-diethoxyphosphorylprop-2-enenitrile
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(1,3-Benzodioxol-5-yl)-2-diethoxyphosphorylprop-2-enenitrile. The TPSA of 77.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(1,3-Benzodioxol-5-yl)-2-diethoxyphosphorylprop-2-enenitrile. Following Lipinski's Rule of Five, 3-(1,3-Benzodioxol-5-yl)-2-diethoxyphosphorylprop-2-enenitrile 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 3-(1,3-Benzodioxol-5-yl)-2-diethoxyphosphorylprop-2-enenitrile?
The CAS number of 3-(1,3-Benzodioxol-5-yl)-2-diethoxyphosphorylprop-2-enenitrile is 66577-01-3.
What is the molecular formula of 3-(1,3-Benzodioxol-5-yl)-2-diethoxyphosphorylprop-2-enenitrile?
The molecular formula of 3-(1,3-Benzodioxol-5-yl)-2-diethoxyphosphorylprop-2-enenitrile is C14H16NO5P.
What is the molecular weight of 3-(1,3-Benzodioxol-5-yl)-2-diethoxyphosphorylprop-2-enenitrile?
The molecular weight of 3-(1,3-Benzodioxol-5-yl)-2-diethoxyphosphorylprop-2-enenitrile is 309.08 g/mol.
Where can I buy 3-(1,3-Benzodioxol-5-yl)-2-diethoxyphosphorylprop-2-enenitrile?
You can request a quote for 3-(1,3-Benzodioxol-5-yl)-2-diethoxyphosphorylprop-2-enenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(1,3-Benzodioxol-5-yl)-2-diethoxyphosphorylprop-2-enenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(1,3-Benzodioxol-5-yl)-2-diethoxyphosphorylprop-2-enenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.