Nicotinic acid, 2-(benzylthio)ethyl ester
TL;DR: Nicotinic acid, 2-(benzylthio)ethyl ester (CAS 101952-53-8) is a chemical compound with molecular formula C15H15NO2S and molecular weight 273.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-benzylsulfanylethyl pyridine-3-carboxylate
Also Known As: 2-(Benzylthio)ethyl nicotinate, Nicotinic acid, 2-(benzylthio)ethyl ester, 4-22-00-00371 (Beilstein Handbook Reference), Nicotinic acid [2-(benzylthio)ethyl] ester, 2-benzylsulfanylethyl pyridine-3-carboxylate
| Molecular Formula | C15H15NO2S |
|---|---|
| Molecular Weight | 273.08 g/mol |
| LogP | 3.1718 |
| Topological Polar Surface Area | 39.19 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 273.08234 |
| Heavy Atoms | 19 |
| Complexity | 502.06873 |
Chemical Identifiers
| CAS Number | 101952-53-8 |
|---|---|
| SMILES | C1=CC=C(C=C1)CSCCOC(=O)C2=CN=CC=C2 |
Product Overview
Nicotinic acid, 2-(benzylthio)ethyl ester (CAS 101952-53-8), with molecular formula C15H15NO2S and molecular weight 273.08 g/mol. IUPAC: 2-benzylsulfanylethyl pyridine-3-carboxylate.
Chemical Property Profile of Nicotinic acid, 2-(benzylthio)ethyl ester
Property Insights of Nicotinic acid, 2-(benzylthio)ethyl ester
The XLogP value of 3.1718 indicates that Nicotinic acid, 2-(benzylthio)ethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 39.19 Ų, Nicotinic acid, 2-(benzylthio)ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Nicotinic acid, 2-(benzylthio)ethyl ester has 0 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 Nicotinic acid, 2-(benzylthio)ethyl ester?
The CAS number of Nicotinic acid, 2-(benzylthio)ethyl ester is 101952-53-8.
What is the molecular formula of Nicotinic acid, 2-(benzylthio)ethyl ester?
The molecular formula of Nicotinic acid, 2-(benzylthio)ethyl ester is C15H15NO2S.
What is the molecular weight of Nicotinic acid, 2-(benzylthio)ethyl ester?
The molecular weight of Nicotinic acid, 2-(benzylthio)ethyl ester is 273.08 g/mol.
Where can I buy Nicotinic acid, 2-(benzylthio)ethyl ester?
You can request a quote for Nicotinic acid, 2-(benzylthio)ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Nicotinic acid, 2-(benzylthio)ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Nicotinic acid, 2-(benzylthio)ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.