Dichloroacetic acid 3-methylbutyl ester
TL;DR: Dichloroacetic acid 3-methylbutyl ester (CAS 37587-83-0) is a chemical compound with molecular formula C7H12Cl2O2 and molecular weight 198.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methylbutyl 2,2-dichloroacetate
Also Known As: Dichloroacetic acid 3-methylbutyl ester, Isopentyl dichloroacetate, Isopentyl dichloroacetate #, 3-Methylbutyl dichloroacetate, isopentyl 2,2-dichloroacetate
| Molecular Formula | C7H12Cl2O2 |
|---|---|
| Molecular Weight | 198.02 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 198.02144 |
| Heavy Atoms | 11 |
| Complexity | 124.0 |
Chemical Identifiers
| CAS Number | 37587-83-0 |
|---|---|
| SMILES | CC(C)CCOC(=O)C(Cl)Cl |
| InChIKey | UQQSGXRKRFDREY-UHFFFAOYSA-N |
Product Overview
Dichloroacetic acid 3-methylbutyl ester (CAS 37587-83-0), with molecular formula C7H12Cl2O2 and molecular weight 198.02 g/mol. IUPAC: 3-methylbutyl 2,2-dichloroacetate.
Chemical Property Profile of Dichloroacetic acid 3-methylbutyl ester
Property Insights of Dichloroacetic acid 3-methylbutyl ester
The XLogP value of 3.1 indicates that Dichloroacetic acid 3-methylbutyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Dichloroacetic acid 3-methylbutyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Dichloroacetic acid 3-methylbutyl ester 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 Dichloroacetic acid 3-methylbutyl ester?
The CAS number of Dichloroacetic acid 3-methylbutyl ester is 37587-83-0.
What is the molecular formula of Dichloroacetic acid 3-methylbutyl ester?
The molecular formula of Dichloroacetic acid 3-methylbutyl ester is C7H12Cl2O2.
What is the molecular weight of Dichloroacetic acid 3-methylbutyl ester?
The molecular weight of Dichloroacetic acid 3-methylbutyl ester is 198.02 g/mol.
Where can I buy Dichloroacetic acid 3-methylbutyl ester?
You can request a quote for Dichloroacetic acid 3-methylbutyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dichloroacetic acid 3-methylbutyl ester?
Yes, KEHONG BIO provides custom synthesis services for Dichloroacetic acid 3-methylbutyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.