Nicotinic acid, 4-(2-chloroethylthio)-, methyl ester
TL;DR: Nicotinic acid, 4-(2-chloroethylthio)-, methyl ester (CAS 13096-16-7) is a chemical compound with molecular formula C9H10ClNO2S and molecular weight 231.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(2-chloroethylsulfanyl)pyridine-3-carboxylate
Also Known As: Methyl 4-(2-chloroethylthio)nicotinate, 4-(2-Chloroethylthio)nicotinic acid methyl ester, Nicotinic acid, 4-(2-chloroethylthio)-, methyl ester, methyl 4-((2-chloroethyl)thio)nicotinate, 5-22-05-00112 (Beilstein Handbook Reference)
| Molecular Formula | C9H10ClNO2S |
|---|---|
| Molecular Weight | 231.01 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 64.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 231.01208 |
| Heavy Atoms | 14 |
| Complexity | 192.0 |
Chemical Identifiers
| CAS Number | 13096-16-7 |
|---|---|
| SMILES | COC(=O)C1=C(C=CN=C1)SCCCl |
| InChIKey | OCDFSSSDQDARQA-UHFFFAOYSA-N |
Product Overview
Nicotinic acid, 4-(2-chloroethylthio)-, methyl ester (CAS 13096-16-7), with molecular formula C9H10ClNO2S and molecular weight 231.01 g/mol. IUPAC: methyl 4-(2-chloroethylsulfanyl)pyridine-3-carboxylate.
Chemical Property Profile of Nicotinic acid, 4-(2-chloroethylthio)-, methyl ester
Property Insights of Nicotinic acid, 4-(2-chloroethylthio)-, methyl ester
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Nicotinic acid, 4-(2-chloroethylthio)-, methyl ester. The TPSA of 64.5 Ų falls within the moderate polarity range, balancing permeability and solubility for Nicotinic acid, 4-(2-chloroethylthio)-, methyl ester. Following Lipinski's Rule of Five, Nicotinic acid, 4-(2-chloroethylthio)-, methyl 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, 4-(2-chloroethylthio)-, methyl ester?
The CAS number of Nicotinic acid, 4-(2-chloroethylthio)-, methyl ester is 13096-16-7.
What is the molecular formula of Nicotinic acid, 4-(2-chloroethylthio)-, methyl ester?
The molecular formula of Nicotinic acid, 4-(2-chloroethylthio)-, methyl ester is C9H10ClNO2S.
What is the molecular weight of Nicotinic acid, 4-(2-chloroethylthio)-, methyl ester?
The molecular weight of Nicotinic acid, 4-(2-chloroethylthio)-, methyl ester is 231.01 g/mol.
Where can I buy Nicotinic acid, 4-(2-chloroethylthio)-, methyl ester?
You can request a quote for Nicotinic acid, 4-(2-chloroethylthio)-, methyl 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, 4-(2-chloroethylthio)-, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Nicotinic acid, 4-(2-chloroethylthio)-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.