Allyl dichloroacetate
TL;DR: Allyl dichloroacetate (CAS 30895-77-3) is a chemical compound with molecular formula C5H6Cl2O2 and molecular weight 167.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
prop-2-enyl 2,2-dichloroacetate
Also Known As: Allyl dichloroacetate, allyl alpha,alpha-dichloroacetate, dichloro-acetic acid allyl ester, Dichloroacetic acid, allyl ester, 2-Propen-1-ol, dichloroacetate
| Molecular Formula | C5H6Cl2O2 |
|---|---|
| Molecular Weight | 167.97 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 167.97449 |
| Heavy Atoms | 9 |
| Complexity | 112.0 |
Chemical Identifiers
| CAS Number | 30895-77-3 |
|---|---|
| SMILES | C=CCOC(=O)C(Cl)Cl |
| InChIKey | UJUPTENXDPFFDP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Allyl dichloroacetate (CAS 30895-77-3), with molecular formula C5H6Cl2O2 and molecular weight 167.97 g/mol. IUPAC: prop-2-enyl 2,2-dichloroacetate.
Chemical Property Profile of Allyl dichloroacetate
Property Insights of Allyl dichloroacetate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Allyl dichloroacetate. With a topological polar surface area (TPSA) of 26.3 Ų, Allyl dichloroacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Allyl dichloroacetate has 0 hydrogen bond donor(s) and 2 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 Allyl dichloroacetate?
The CAS number of Allyl dichloroacetate is 30895-77-3.
What is the molecular formula of Allyl dichloroacetate?
The molecular formula of Allyl dichloroacetate is C5H6Cl2O2.
What is the molecular weight of Allyl dichloroacetate?
The molecular weight of Allyl dichloroacetate is 167.97 g/mol.
Where can I buy Allyl dichloroacetate?
You can request a quote for Allyl dichloroacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Allyl dichloroacetate?
Yes, KEHONG BIO provides custom synthesis services for Allyl dichloroacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.