3-Hydroxy-2-methyl-3-phenylbutyric acid methyl ester
TL;DR: 3-Hydroxy-2-methyl-3-phenylbutyric acid methyl ester (CAS 57956-39-5) is a chemical compound with molecular formula C12H16O3 and molecular weight 208.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-hydroxy-2-methyl-3-phenylbutanoate
Also Known As: Methyl 3-hydroxy-2-methyl-3-phenylbutanoate, Methyl 3-hydroxy-2-methyl-3-phenylbutyrate, Methyl 3-hydroxy-2-methyl-3-phenylbutanoate #, 3-Hydroxy-2-methyl-3-phenylbutyric acid methyl ester, 2-Methyl-3-hydroxy-3-phenylbutanoic acid methyl ester
| Molecular Formula | C12H16O3 |
|---|---|
| Molecular Weight | 208.11 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 208.10994 |
| Heavy Atoms | 15 |
| Complexity | 221.0 |
Chemical Identifiers
| CAS Number | 57956-39-5 |
|---|---|
| SMILES | CC(C(=O)OC)C(C)(C1=CC=CC=C1)O |
| InChIKey | KOQCAMNBOCKXMR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Hydroxy-2-methyl-3-phenylbutyric acid methyl ester (CAS 57956-39-5), with molecular formula C12H16O3 and molecular weight 208.11 g/mol. IUPAC: methyl 3-hydroxy-2-methyl-3-phenylbutanoate.
Chemical Property Profile of 3-Hydroxy-2-methyl-3-phenylbutyric acid methyl ester
Property Insights of 3-Hydroxy-2-methyl-3-phenylbutyric acid methyl ester
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Hydroxy-2-methyl-3-phenylbutyric acid methyl ester. With a topological polar surface area (TPSA) of 46.5 Ų, 3-Hydroxy-2-methyl-3-phenylbutyric acid methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Hydroxy-2-methyl-3-phenylbutyric acid methyl ester has 1 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 3-Hydroxy-2-methyl-3-phenylbutyric acid methyl ester?
The CAS number of 3-Hydroxy-2-methyl-3-phenylbutyric acid methyl ester is 57956-39-5.
What is the molecular formula of 3-Hydroxy-2-methyl-3-phenylbutyric acid methyl ester?
The molecular formula of 3-Hydroxy-2-methyl-3-phenylbutyric acid methyl ester is C12H16O3.
What is the molecular weight of 3-Hydroxy-2-methyl-3-phenylbutyric acid methyl ester?
The molecular weight of 3-Hydroxy-2-methyl-3-phenylbutyric acid methyl ester is 208.11 g/mol.
Where can I buy 3-Hydroxy-2-methyl-3-phenylbutyric acid methyl ester?
You can request a quote for 3-Hydroxy-2-methyl-3-phenylbutyric 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 3-Hydroxy-2-methyl-3-phenylbutyric acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 3-Hydroxy-2-methyl-3-phenylbutyric acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.