Isobutyl 2,3-dichloropropanoate
TL;DR: Isobutyl 2,3-dichloropropanoate (CAS 89876-53-9) 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.
2-methylpropyl 2,3-dichloropropanoate
Also Known As: Isobutyl 2,3-dichloropropanoate, 2-methylpropyl 2,3-dichloropropanoate, Propanoic acid, 2,3-dichloro-, 2-methylpropyl ester, Propanoic acid,2,3-dichloro,2-methylropyl ester, Propanoic acid, 2,3-dichloro, 2-methylropyl ester
| Molecular Formula | C7H12Cl2O2 |
|---|---|
| Molecular Weight | 198.02 g/mol |
| LogP | 2.7 |
| 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 | 89876-53-9 |
|---|---|
| SMILES | CC(C)COC(=O)C(CCl)Cl |
| InChIKey | WHVMKUBKNGLRBV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isobutyl 2,3-dichloropropanoate (CAS 89876-53-9), with molecular formula C7H12Cl2O2 and molecular weight 198.02 g/mol. IUPAC: 2-methylpropyl 2,3-dichloropropanoate.
Chemical Property Profile of Isobutyl 2,3-dichloropropanoate
Property Insights of Isobutyl 2,3-dichloropropanoate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isobutyl 2,3-dichloropropanoate. With a topological polar surface area (TPSA) of 26.3 Ų, Isobutyl 2,3-dichloropropanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isobutyl 2,3-dichloropropanoate 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 Isobutyl 2,3-dichloropropanoate?
The CAS number of Isobutyl 2,3-dichloropropanoate is 89876-53-9.
What is the molecular formula of Isobutyl 2,3-dichloropropanoate?
The molecular formula of Isobutyl 2,3-dichloropropanoate is C7H12Cl2O2.
What is the molecular weight of Isobutyl 2,3-dichloropropanoate?
The molecular weight of Isobutyl 2,3-dichloropropanoate is 198.02 g/mol.
Where can I buy Isobutyl 2,3-dichloropropanoate?
You can request a quote for Isobutyl 2,3-dichloropropanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isobutyl 2,3-dichloropropanoate?
Yes, KEHONG BIO provides custom synthesis services for Isobutyl 2,3-dichloropropanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.