2-Benzoylbutyric acid, methyl ester
TL;DR: 2-Benzoylbutyric acid, methyl ester (CAS 58721-76-9) is a chemical compound with molecular formula C12H14O3 and molecular weight 206.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-benzoylbutanoate
Also Known As: methyl 2-benzoylbutanoate, 2-Benzoylbutyricacidmethylester, 2-Benzoylbutyric acid methyl ester, 2-Benzoylbutanoic acid methyl ester, 2-BENZOYLBUTYRIC ACID, METHYL ESTER
| Molecular Formula | C12H14O3 |
|---|---|
| Molecular Weight | 206.09 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 206.0943 |
| Heavy Atoms | 15 |
| Complexity | 229.0 |
Chemical Identifiers
| CAS Number | 58721-76-9 |
|---|---|
| SMILES | CCC(C(=O)C1=CC=CC=C1)C(=O)OC |
| InChIKey | CXWXQPHSTDDVEV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Benzoylbutyric acid, methyl ester (CAS 58721-76-9), with molecular formula C12H14O3 and molecular weight 206.09 g/mol. IUPAC: methyl 2-benzoylbutanoate.
Chemical Property Profile of 2-Benzoylbutyric acid, methyl ester
Property Insights of 2-Benzoylbutyric acid, methyl ester
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Benzoylbutyric acid, methyl ester. With a topological polar surface area (TPSA) of 43.4 Ų, 2-Benzoylbutyric acid, methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Benzoylbutyric acid, methyl 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 2-Benzoylbutyric acid, methyl ester?
The CAS number of 2-Benzoylbutyric acid, methyl ester is 58721-76-9.
What is the molecular formula of 2-Benzoylbutyric acid, methyl ester?
The molecular formula of 2-Benzoylbutyric acid, methyl ester is C12H14O3.
What is the molecular weight of 2-Benzoylbutyric acid, methyl ester?
The molecular weight of 2-Benzoylbutyric acid, methyl ester is 206.09 g/mol.
Where can I buy 2-Benzoylbutyric acid, methyl ester?
You can request a quote for 2-Benzoylbutyric acid, methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Benzoylbutyric acid, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 2-Benzoylbutyric acid, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.