3-Nitrobenzyl 2-(methylthio)nicotinate
TL;DR: 3-Nitrobenzyl 2-(methylthio)nicotinate (CAS 733005-57-7) is a chemical compound with molecular formula C14H12N2O4S and molecular weight 304.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
Also Known As: starbld0002429, 3-Nitrobenzyl 2-(methylthio)nicotinate, (3-nitrophenyl)methyl 2-(methylsulfanyl)pyridine-3-carboxylate, (3-nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
| Molecular Formula | C14H12N2O4S |
|---|---|
| Molecular Weight | 304.05 g/mol |
| LogP | 3.0687 |
| Topological Polar Surface Area | 82.33 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 304.0518 |
| Heavy Atoms | 21 |
| Complexity | 675.5285 |
Chemical Identifiers
| CAS Number | 733005-57-7 |
|---|---|
| SMILES | CSC1=C(C=CC=N1)C(=O)OCC2=CC(=CC=C2)[N+](=O)[O-] |
Product Overview
3-Nitrobenzyl 2-(methylthio)nicotinate (CAS 733005-57-7), with molecular formula C14H12N2O4S and molecular weight 304.05 g/mol. IUPAC: (3-nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate.
Chemical Property Profile of 3-Nitrobenzyl 2-(methylthio)nicotinate
Property Insights of 3-Nitrobenzyl 2-(methylthio)nicotinate
The XLogP value of 3.0687 indicates that 3-Nitrobenzyl 2-(methylthio)nicotinate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 82.33 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Nitrobenzyl 2-(methylthio)nicotinate. Following Lipinski's Rule of Five, 3-Nitrobenzyl 2-(methylthio)nicotinate has 0 hydrogen bond donor(s) and 6 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-Nitrobenzyl 2-(methylthio)nicotinate?
The CAS number of 3-Nitrobenzyl 2-(methylthio)nicotinate is 733005-57-7.
What is the molecular formula of 3-Nitrobenzyl 2-(methylthio)nicotinate?
The molecular formula of 3-Nitrobenzyl 2-(methylthio)nicotinate is C14H12N2O4S.
What is the molecular weight of 3-Nitrobenzyl 2-(methylthio)nicotinate?
The molecular weight of 3-Nitrobenzyl 2-(methylthio)nicotinate is 304.05 g/mol.
Where can I buy 3-Nitrobenzyl 2-(methylthio)nicotinate?
You can request a quote for 3-Nitrobenzyl 2-(methylthio)nicotinate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Nitrobenzyl 2-(methylthio)nicotinate?
Yes, KEHONG BIO provides custom synthesis services for 3-Nitrobenzyl 2-(methylthio)nicotinate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.