Heptyl dichloroacetate
TL;DR: Heptyl dichloroacetate (CAS 83004-97-1) is a chemical compound with molecular formula C9H16Cl2O2 and molecular weight 226.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
heptyl 2,2-dichloroacetate
Also Known As: Heptyl dichloroacetate, heptyl 2,2-dichloroacetate, Dichloroacetic acid, heptyl ester, n-heptyl dichloroacetate, Heptyl dichloroacetate #
| Molecular Formula | C9H16Cl2O2 |
|---|---|
| Molecular Weight | 226.05 g/mol |
| LogP | 4.3 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 8 |
| Exact Mass | 226.05273 |
| Heavy Atoms | 13 |
| Complexity | 138.0 |
Chemical Identifiers
| CAS Number | 83004-97-1 |
|---|---|
| SMILES | CCCCCCCOC(=O)C(Cl)Cl |
| InChIKey | DABKLGRTFPUJHU-UHFFFAOYSA-N |
Product Overview
Heptyl dichloroacetate (CAS 83004-97-1), with molecular formula C9H16Cl2O2 and molecular weight 226.05 g/mol. IUPAC: heptyl 2,2-dichloroacetate.
Chemical Property Profile of Heptyl dichloroacetate
Property Insights of Heptyl dichloroacetate
The XLogP value of 4.3 indicates that Heptyl dichloroacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Heptyl dichloroacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Heptyl 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 Heptyl dichloroacetate?
The CAS number of Heptyl dichloroacetate is 83004-97-1.
What is the molecular formula of Heptyl dichloroacetate?
The molecular formula of Heptyl dichloroacetate is C9H16Cl2O2.
What is the molecular weight of Heptyl dichloroacetate?
The molecular weight of Heptyl dichloroacetate is 226.05 g/mol.
Where can I buy Heptyl dichloroacetate?
You can request a quote for Heptyl dichloroacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Heptyl dichloroacetate?
Yes, KEHONG BIO provides custom synthesis services for Heptyl dichloroacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.