Butanoic acid, 3-chloro-, methyl ester
TL;DR: Butanoic acid, 3-chloro-, methyl ester (CAS 817-76-5) is a chemical compound with molecular formula C5H9ClO2 and molecular weight 136.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-chlorobutanoate
Also Known As: Methyl 3-chlorobutanoate, Methyl 3-chlorobutyrate, Crotamiton Impurity 11, CH3CHClCH2C(O)OCH3, 3-Chlorobutanoic acid methyl ester
| Molecular Formula | C5H9ClO2 |
|---|---|
| Molecular Weight | 136.03 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 136.02911 |
| Heavy Atoms | 8 |
| Complexity | 82.0 |
Chemical Identifiers
| CAS Number | 817-76-5 |
|---|---|
| SMILES | CC(CC(=O)OC)Cl |
| InChIKey | HDQHWBXUKZBPDN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butanoic acid, 3-chloro-, methyl ester (CAS 817-76-5), with molecular formula C5H9ClO2 and molecular weight 136.03 g/mol. IUPAC: methyl 3-chlorobutanoate.
Chemical Property Profile of Butanoic acid, 3-chloro-, methyl ester
Property Insights of Butanoic acid, 3-chloro-, methyl ester
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butanoic acid, 3-chloro-, methyl ester. With a topological polar surface area (TPSA) of 26.3 Ų, Butanoic acid, 3-chloro-, methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butanoic acid, 3-chloro-, methyl 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 Butanoic acid, 3-chloro-, methyl ester?
The CAS number of Butanoic acid, 3-chloro-, methyl ester is 817-76-5.
What is the molecular formula of Butanoic acid, 3-chloro-, methyl ester?
The molecular formula of Butanoic acid, 3-chloro-, methyl ester is C5H9ClO2.
What is the molecular weight of Butanoic acid, 3-chloro-, methyl ester?
The molecular weight of Butanoic acid, 3-chloro-, methyl ester is 136.03 g/mol.
Where can I buy Butanoic acid, 3-chloro-, methyl ester?
You can request a quote for Butanoic acid, 3-chloro-, methyl 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, 3-chloro-, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Butanoic acid, 3-chloro-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.