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Diethyl [tert-butoxy(cyano)methyl]phosphonate
TL;DR: Diethyl [tert-butoxy(cyano)methyl]phosphonate (CAS 59463-49-9) is a chemical compound with molecular formula C10H20NO4P and molecular weight 249.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxy]acetonitrile
Also Known As: Cyano methylphosphonicaciddiethylester, diethyl [tert-butoxy(cyano)methyl]phosphonate, diethyl [(tert-butoxy)(cyano)methyl]phosphonate, 2-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxy]acetonitrile, Cyano(1,1-dimethylethoxy)methylphosphonic acid diethyl ester
| Molecular Formula | C10H20NO4P |
|---|---|
| Molecular Weight | 249.11 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 68.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 249.11299 |
| Heavy Atoms | 16 |
| Complexity | 292.0 |
Chemical Identifiers
| CAS Number | 59463-49-9 |
|---|---|
| SMILES | CCOP(=O)(C(C#N)OC(C)(C)C)OCC |
| InChIKey | XKFOVAFSZZPVTI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Diethyl [tert-butoxy(cyano)methyl]phosphonate (CAS 59463-49-9), with molecular formula C10H20NO4P and molecular weight 249.11 g/mol. IUPAC: 2-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxy]acetonitrile.
Chemical Property Profile of Diethyl [tert-butoxy(cyano)methyl]phosphonate
Property Insights of Diethyl [tert-butoxy(cyano)methyl]phosphonate
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl [tert-butoxy(cyano)methyl]phosphonate. The TPSA of 68.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Diethyl [tert-butoxy(cyano)methyl]phosphonate. Following Lipinski's Rule of Five, Diethyl [tert-butoxy(cyano)methyl]phosphonate 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 Diethyl [tert-butoxy(cyano)methyl]phosphonate?
The CAS number of Diethyl [tert-butoxy(cyano)methyl]phosphonate is 59463-49-9.
What is the molecular formula of Diethyl [tert-butoxy(cyano)methyl]phosphonate?
The molecular formula of Diethyl [tert-butoxy(cyano)methyl]phosphonate is C10H20NO4P.
What is the molecular weight of Diethyl [tert-butoxy(cyano)methyl]phosphonate?
The molecular weight of Diethyl [tert-butoxy(cyano)methyl]phosphonate is 249.11 g/mol.
Where can I buy Diethyl [tert-butoxy(cyano)methyl]phosphonate?
You can request a quote for Diethyl [tert-butoxy(cyano)methyl]phosphonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl [tert-butoxy(cyano)methyl]phosphonate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl [tert-butoxy(cyano)methyl]phosphonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.