Ethyl 3-hydroxy-3-methyl-4-phenylbutanoate
TL;DR: Ethyl 3-hydroxy-3-methyl-4-phenylbutanoate (CAS 28074-19-3) is a chemical compound with molecular formula C13H18O3 and molecular weight 222.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-hydroxy-3-methyl-4-phenylbutanoate
Also Known As: ethyl 3-hydroxy-3-benzylbutanoate, ethyl 3-hydroxy-3-methyl-4-phenylbutanoate, Benzenebutanoicacid, b-hydroxy-b-methyl-, ethyl ester
| Molecular Formula | C13H18O3 |
|---|---|
| Molecular Weight | 222.13 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 222.1256 |
| Heavy Atoms | 16 |
| Complexity | 221.0 |
Chemical Identifiers
| CAS Number | 28074-19-3 |
|---|---|
| SMILES | CCOC(=O)CC(C)(CC1=CC=CC=C1)O |
| InChIKey | RSVFDVHQNYOBPB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 3-hydroxy-3-methyl-4-phenylbutanoate (CAS 28074-19-3), with molecular formula C13H18O3 and molecular weight 222.13 g/mol. IUPAC: ethyl 3-hydroxy-3-methyl-4-phenylbutanoate.
Chemical Property Profile of Ethyl 3-hydroxy-3-methyl-4-phenylbutanoate
Property Insights of Ethyl 3-hydroxy-3-methyl-4-phenylbutanoate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 3-hydroxy-3-methyl-4-phenylbutanoate. With a topological polar surface area (TPSA) of 46.5 Ų, Ethyl 3-hydroxy-3-methyl-4-phenylbutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 3-hydroxy-3-methyl-4-phenylbutanoate 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 Ethyl 3-hydroxy-3-methyl-4-phenylbutanoate?
The CAS number of Ethyl 3-hydroxy-3-methyl-4-phenylbutanoate is 28074-19-3.
What is the molecular formula of Ethyl 3-hydroxy-3-methyl-4-phenylbutanoate?
The molecular formula of Ethyl 3-hydroxy-3-methyl-4-phenylbutanoate is C13H18O3.
What is the molecular weight of Ethyl 3-hydroxy-3-methyl-4-phenylbutanoate?
The molecular weight of Ethyl 3-hydroxy-3-methyl-4-phenylbutanoate is 222.13 g/mol.
Where can I buy Ethyl 3-hydroxy-3-methyl-4-phenylbutanoate?
You can request a quote for Ethyl 3-hydroxy-3-methyl-4-phenylbutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3-hydroxy-3-methyl-4-phenylbutanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-hydroxy-3-methyl-4-phenylbutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.