Diethyl 3-methyl-1,2-butadienylphosphonate
TL;DR: Diethyl 3-methyl-1,2-butadienylphosphonate (CAS 3095-05-4) is a chemical compound with molecular formula C9H17O3P and molecular weight 204.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-diethoxyphosphoryl-3-methylbuta-1,2-diene
Also Known As: Diethyl 3-methyl-1,2-butadienylphosphonate, 1-diethoxyphosphoryl-3-methylbuta-1,2-diene, NCI60_023244, diethyl 3-methyl-1,2-butadienephosphonate, diethyl (3-methylbuta-1,2-dien-1-yl)phosphonate
| Molecular Formula | C9H17O3P |
|---|---|
| Molecular Weight | 204.09 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 35.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 204.09154 |
| Heavy Atoms | 13 |
| Complexity | 238.0 |
Chemical Identifiers
| CAS Number | 3095-05-4 |
|---|---|
| SMILES | CCOP(=O)(C=C=C(C)C)OCC |
| InChIKey | FIKUSCSPTVGGQV-UHFFFAOYSA-N |
Product Overview
Diethyl 3-methyl-1,2-butadienylphosphonate (CAS 3095-05-4), with molecular formula C9H17O3P and molecular weight 204.09 g/mol. IUPAC: 1-diethoxyphosphoryl-3-methylbuta-1,2-diene.
Chemical Property Profile of Diethyl 3-methyl-1,2-butadienylphosphonate
Property Insights of Diethyl 3-methyl-1,2-butadienylphosphonate
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl 3-methyl-1,2-butadienylphosphonate. With a topological polar surface area (TPSA) of 35.5 Ų, Diethyl 3-methyl-1,2-butadienylphosphonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Diethyl 3-methyl-1,2-butadienylphosphonate has 0 hydrogen bond donor(s) and 3 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 3-methyl-1,2-butadienylphosphonate?
The CAS number of Diethyl 3-methyl-1,2-butadienylphosphonate is 3095-05-4.
What is the molecular formula of Diethyl 3-methyl-1,2-butadienylphosphonate?
The molecular formula of Diethyl 3-methyl-1,2-butadienylphosphonate is C9H17O3P.
What is the molecular weight of Diethyl 3-methyl-1,2-butadienylphosphonate?
The molecular weight of Diethyl 3-methyl-1,2-butadienylphosphonate is 204.09 g/mol.
Where can I buy Diethyl 3-methyl-1,2-butadienylphosphonate?
You can request a quote for Diethyl 3-methyl-1,2-butadienylphosphonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl 3-methyl-1,2-butadienylphosphonate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl 3-methyl-1,2-butadienylphosphonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.