Nicotinic acid, 2-((3-pyridylmethyl)thio)ethyl ester
TL;DR: Nicotinic acid, 2-((3-pyridylmethyl)thio)ethyl ester (CAS 101952-74-3) is a chemical compound with molecular formula C14H14N2O2S and molecular weight 274.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(pyridin-3-ylmethylsulfanyl)ethyl pyridine-3-carboxylate
Also Known As: 2-((3-Pyridinylmethyl)thio)ethyl nicotinate, 2-((pyridin-3-ylmethyl)thio)ethyl nicotinate, NICOTINIC ACID, 2-((3-PYRIDYLMETHYL)THIO)ETHYL ESTER, 4-22-00-00372 (Beilstein Handbook Reference), 2-[(3-Pyridylmethyl)thio]ethyl=nicotinate
| Molecular Formula | C14H14N2O2S |
|---|---|
| Molecular Weight | 274.08 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 77.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 274.0776 |
| Heavy Atoms | 19 |
| Complexity | 276.0 |
Chemical Identifiers
| CAS Number | 101952-74-3 |
|---|---|
| SMILES | C1=CC(=CN=C1)CSCCOC(=O)C2=CN=CC=C2 |
| InChIKey | TWRHWXDYSHWBEW-UHFFFAOYSA-N |
Product Overview
Nicotinic acid, 2-((3-pyridylmethyl)thio)ethyl ester (CAS 101952-74-3), with molecular formula C14H14N2O2S and molecular weight 274.08 g/mol. IUPAC: 2-(pyridin-3-ylmethylsulfanyl)ethyl pyridine-3-carboxylate.
Chemical Property Profile of Nicotinic acid, 2-((3-pyridylmethyl)thio)ethyl ester
Property Insights of Nicotinic acid, 2-((3-pyridylmethyl)thio)ethyl ester
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Nicotinic acid, 2-((3-pyridylmethyl)thio)ethyl ester. The TPSA of 77.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Nicotinic acid, 2-((3-pyridylmethyl)thio)ethyl ester. Following Lipinski's Rule of Five, Nicotinic acid, 2-((3-pyridylmethyl)thio)ethyl ester has 0 hydrogen bond donor(s) and 5 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-((3-pyridylmethyl)thio)ethyl ester?
The CAS number of Nicotinic acid, 2-((3-pyridylmethyl)thio)ethyl ester is 101952-74-3.
What is the molecular formula of Nicotinic acid, 2-((3-pyridylmethyl)thio)ethyl ester?
The molecular formula of Nicotinic acid, 2-((3-pyridylmethyl)thio)ethyl ester is C14H14N2O2S.
What is the molecular weight of Nicotinic acid, 2-((3-pyridylmethyl)thio)ethyl ester?
The molecular weight of Nicotinic acid, 2-((3-pyridylmethyl)thio)ethyl ester is 274.08 g/mol.
Where can I buy Nicotinic acid, 2-((3-pyridylmethyl)thio)ethyl ester?
You can request a quote for Nicotinic acid, 2-((3-pyridylmethyl)thio)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-((3-pyridylmethyl)thio)ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Nicotinic acid, 2-((3-pyridylmethyl)thio)ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.