Benzenepropanoic acid, beta-hydroxy-alpha-(methylthio)-, methyl ester
TL;DR: Benzenepropanoic acid, beta-hydroxy-alpha-(methylthio)-, methyl ester (CAS 41769-17-9) is a chemical compound with molecular formula C11H14O3S and molecular weight 226.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-hydroxy-2-methylsulfanyl-3-phenylpropanoate
Also Known As: methyl 2-(methylthio)-3-hydroxy-3-phenylpropionate, Methyl 3-hydroxy-2-(methylsulfanyl)-3-phenylpropanoate, methyl 3-hydroxy-2-methylsulfanyl-3-phenylpropanoate, Methyl 3-hydroxy-2-(methylsulfanyl)-3-phenylpropanoate #, Benzenepropanoic acid, .beta.-hydroxy-.alpha.-(methylthio)-, methyl ester
| Molecular Formula | C11H14O3S |
|---|---|
| Molecular Weight | 226.07 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 71.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 226.06636 |
| Heavy Atoms | 15 |
| Complexity | 202.0 |
Chemical Identifiers
| CAS Number | 41769-17-9 |
|---|---|
| SMILES | COC(=O)C(C(C1=CC=CC=C1)O)SC |
| InChIKey | NKRXQGDQYYMKGF-UHFFFAOYSA-N |
Product Overview
Benzenepropanoic acid, beta-hydroxy-alpha-(methylthio)-, methyl ester (CAS 41769-17-9), with molecular formula C11H14O3S and molecular weight 226.07 g/mol. IUPAC: methyl 3-hydroxy-2-methylsulfanyl-3-phenylpropanoate.
Chemical Property Profile of Benzenepropanoic acid, beta-hydroxy-alpha-(methylthio)-, methyl ester
Property Insights of Benzenepropanoic acid, beta-hydroxy-alpha-(methylthio)-, methyl ester
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzenepropanoic acid, beta-hydroxy-alpha-(methylthio)-, methyl ester. The TPSA of 71.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzenepropanoic acid, beta-hydroxy-alpha-(methylthio)-, methyl ester. Following Lipinski's Rule of Five, Benzenepropanoic acid, beta-hydroxy-alpha-(methylthio)-, methyl ester has 1 hydrogen bond donor(s) and 4 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 Benzenepropanoic acid, beta-hydroxy-alpha-(methylthio)-, methyl ester?
The CAS number of Benzenepropanoic acid, beta-hydroxy-alpha-(methylthio)-, methyl ester is 41769-17-9.
What is the molecular formula of Benzenepropanoic acid, beta-hydroxy-alpha-(methylthio)-, methyl ester?
The molecular formula of Benzenepropanoic acid, beta-hydroxy-alpha-(methylthio)-, methyl ester is C11H14O3S.
What is the molecular weight of Benzenepropanoic acid, beta-hydroxy-alpha-(methylthio)-, methyl ester?
The molecular weight of Benzenepropanoic acid, beta-hydroxy-alpha-(methylthio)-, methyl ester is 226.07 g/mol.
Where can I buy Benzenepropanoic acid, beta-hydroxy-alpha-(methylthio)-, methyl ester?
You can request a quote for Benzenepropanoic acid, beta-hydroxy-alpha-(methylthio)-, methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzenepropanoic acid, beta-hydroxy-alpha-(methylthio)-, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzenepropanoic acid, beta-hydroxy-alpha-(methylthio)-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.