Butanoic acid, 2-chloro-3-oxo-, 1-methylethyl ester
TL;DR: Butanoic acid, 2-chloro-3-oxo-, 1-methylethyl ester (CAS 70697-72-2) is a chemical compound with molecular formula C7H11ClO3 and molecular weight 178.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 2-chloro-3-oxobutanoate
Also Known As: Isopropyl 2-chloroacetoacetate, propan-2-yl 2-chloro-3-oxobutanoate, isopropyl2-chloroacetoacetate, EINECS 274-781-3, ISOPROPYL 2-CHLORO-3-OXOBUTANOATE
| Molecular Formula | C7H11ClO3 |
|---|---|
| Molecular Weight | 178.04 g/mol |
| LogP | 1.1344 |
| Topological Polar Surface Area | 43.37 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 178.03967 |
| Heavy Atoms | 11 |
| Complexity | 165.06862 |
Chemical Identifiers
| CAS Number | 70697-72-2 |
|---|---|
| SMILES | CC(C)OC(=O)C(C(=O)C)Cl |
Product Overview
Butanoic acid, 2-chloro-3-oxo-, 1-methylethyl ester (CAS 70697-72-2), with molecular formula C7H11ClO3 and molecular weight 178.04 g/mol. IUPAC: propan-2-yl 2-chloro-3-oxobutanoate.
Chemical Property Profile of Butanoic acid, 2-chloro-3-oxo-, 1-methylethyl ester
Property Insights of Butanoic acid, 2-chloro-3-oxo-, 1-methylethyl ester
The XLogP value of 1.1344 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butanoic acid, 2-chloro-3-oxo-, 1-methylethyl ester. With a topological polar surface area (TPSA) of 43.37 Ų, Butanoic acid, 2-chloro-3-oxo-, 1-methylethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butanoic acid, 2-chloro-3-oxo-, 1-methylethyl ester has 0 hydrogen bond donor(s) and 3 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 Butanoic acid, 2-chloro-3-oxo-, 1-methylethyl ester?
The CAS number of Butanoic acid, 2-chloro-3-oxo-, 1-methylethyl ester is 70697-72-2.
What is the molecular formula of Butanoic acid, 2-chloro-3-oxo-, 1-methylethyl ester?
The molecular formula of Butanoic acid, 2-chloro-3-oxo-, 1-methylethyl ester is C7H11ClO3.
What is the molecular weight of Butanoic acid, 2-chloro-3-oxo-, 1-methylethyl ester?
The molecular weight of Butanoic acid, 2-chloro-3-oxo-, 1-methylethyl ester is 178.04 g/mol.
Where can I buy Butanoic acid, 2-chloro-3-oxo-, 1-methylethyl ester?
You can request a quote for Butanoic acid, 2-chloro-3-oxo-, 1-methylethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butanoic acid, 2-chloro-3-oxo-, 1-methylethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Butanoic acid, 2-chloro-3-oxo-, 1-methylethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.