Nicotinic acid, 6-thiocyanatohexyl ester
TL;DR: Nicotinic acid, 6-thiocyanatohexyl ester (CAS 101952-78-7) is a chemical compound with molecular formula C13H16N2O2S and molecular weight 264.09326 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
6-thiocyanatohexyl pyridine-3-carboxylate
Also Known As: 6-Thiocyanatohexyl nicotinate, 6-Thiocyanatohexyl=nicotinate, NICOTINIC ACID, 6-THIOCYANATOHEXYL ESTER, 6-thiocyanatohexyl pyridine-3-carboxylate, Nicotinsaeure-(6-thiocyanato-hexylester)
Technical Specifications
| Molecular Formula | C13H16N2O2S |
| Molecular Weight | 264.09326 g/mol |
| XLogP | 3.1 |
| Topological Polar Surface Area (TPSA) | 88.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Exact Mass | 264.09326 Da |
| Heavy Atoms | 18 |
| Complexity | 288.0 |
| SMILES | C1=CC(=CN=C1)C(=O)OCCCCCCSC#N |
| InChIKey | IESWZNJPBAPLIE-UHFFFAOYSA-N |
Chemical Property Profile of Nicotinic acid, 6-thiocyanatohexyl ester
Property Insights of Nicotinic acid, 6-thiocyanatohexyl ester
The XLogP value of 3.1 indicates that Nicotinic acid, 6-thiocyanatohexyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.3 Ų falls within the moderate polarity range, balancing permeability and solubility for Nicotinic acid, 6-thiocyanatohexyl ester. Following Lipinski's Rule of Five, Nicotinic acid, 6-thiocyanatohexyl 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
What is the CAS number of Nicotinic acid, 6-thiocyanatohexyl ester?
The CAS number of Nicotinic acid, 6-thiocyanatohexyl ester is 101952-78-7.
What is the molecular formula of Nicotinic acid, 6-thiocyanatohexyl ester?
The molecular formula of Nicotinic acid, 6-thiocyanatohexyl ester is C13H16N2O2S.
What is the molecular weight of Nicotinic acid, 6-thiocyanatohexyl ester?
The molecular weight of Nicotinic acid, 6-thiocyanatohexyl ester is 264.09326 g/mol.
Where can I buy Nicotinic acid, 6-thiocyanatohexyl ester?
You can request a quote for Nicotinic acid, 6-thiocyanatohexyl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Nicotinic acid, 6-thiocyanatohexyl ester?
Yes, CoreyChem provides custom synthesis services for Nicotinic acid, 6-thiocyanatohexyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.