sec-Butyl 2-chloroacetoacetate
TL;DR: sec-Butyl 2-chloroacetoacetate (CAS 85153-47-5) is a chemical compound with molecular formula C8H13ClO3 and molecular weight 192.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butan-2-yl 2-chloro-3-oxobutanoate
Also Known As: sec-Butyl 2-chloroacetoacetate, butan-2-yl 2-chloro-3-oxobutanoate, sec-butyl2-chloroacetoacetate, EINECS 285-828-2, 2-Chloro-3-oxobutanoic acid 1-methylpropyl ester
| Molecular Formula | C8H13ClO3 |
|---|---|
| Molecular Weight | 192.06 g/mol |
| LogP | 1.5245 |
| Topological Polar Surface Area | 43.37 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 192.05533 |
| Heavy Atoms | 12 |
| Complexity | 179.14178 |
Chemical Identifiers
| CAS Number | 85153-47-5 |
|---|---|
| SMILES | CCC(C)OC(=O)C(C(=O)C)Cl |
Product Overview
sec-Butyl 2-chloroacetoacetate (CAS 85153-47-5), with molecular formula C8H13ClO3 and molecular weight 192.06 g/mol. IUPAC: butan-2-yl 2-chloro-3-oxobutanoate.
Chemical Property Profile of sec-Butyl 2-chloroacetoacetate
Property Insights of sec-Butyl 2-chloroacetoacetate
The XLogP value of 1.5245 suggests moderate lipophilicity, balancing water solubility and membrane permeability for sec-Butyl 2-chloroacetoacetate. With a topological polar surface area (TPSA) of 43.37 Ų, sec-Butyl 2-chloroacetoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, sec-Butyl 2-chloroacetoacetate 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 sec-Butyl 2-chloroacetoacetate?
The CAS number of sec-Butyl 2-chloroacetoacetate is 85153-47-5.
What is the molecular formula of sec-Butyl 2-chloroacetoacetate?
The molecular formula of sec-Butyl 2-chloroacetoacetate is C8H13ClO3.
What is the molecular weight of sec-Butyl 2-chloroacetoacetate?
The molecular weight of sec-Butyl 2-chloroacetoacetate is 192.06 g/mol.
Where can I buy sec-Butyl 2-chloroacetoacetate?
You can request a quote for sec-Butyl 2-chloroacetoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for sec-Butyl 2-chloroacetoacetate?
Yes, KEHONG BIO provides custom synthesis services for sec-Butyl 2-chloroacetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.