1-Methylbutyl dichloroacetate
TL;DR: 1-Methylbutyl dichloroacetate (CAS 90380-55-5) 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.
pentan-2-yl 2,2-dichloroacetate
Also Known As: 1-Methylbutyl dichloroacetate, Pentan-2-yl dichloroacetate, Dichloroacetic acid, 2-pentyl ester, pentan-2-yl 2,2-dichloroacetate, 1-Methylbutyl 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 | 126.0 |
Chemical Identifiers
| CAS Number | 90380-55-5 |
|---|---|
| SMILES | CCCC(C)OC(=O)C(Cl)Cl |
| InChIKey | BSBLGRPLLFXELO-UHFFFAOYSA-N |
Product Overview
1-Methylbutyl dichloroacetate (CAS 90380-55-5), with molecular formula C7H12Cl2O2 and molecular weight 198.02 g/mol. IUPAC: pentan-2-yl 2,2-dichloroacetate.
Chemical Property Profile of 1-Methylbutyl dichloroacetate
Property Insights of 1-Methylbutyl dichloroacetate
The XLogP value of 3.1 indicates that 1-Methylbutyl 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, 1-Methylbutyl dichloroacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Methylbutyl 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 1-Methylbutyl dichloroacetate?
The CAS number of 1-Methylbutyl dichloroacetate is 90380-55-5.
What is the molecular formula of 1-Methylbutyl dichloroacetate?
The molecular formula of 1-Methylbutyl dichloroacetate is C7H12Cl2O2.
What is the molecular weight of 1-Methylbutyl dichloroacetate?
The molecular weight of 1-Methylbutyl dichloroacetate is 198.02 g/mol.
Where can I buy 1-Methylbutyl dichloroacetate?
You can request a quote for 1-Methylbutyl dichloroacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Methylbutyl dichloroacetate?
Yes, KEHONG BIO provides custom synthesis services for 1-Methylbutyl dichloroacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.