2-Mercaptonicotinic acid

The IUPAC name of 2-Mercaptonicotinic acid is 2-sulfanylidene-1H-pyridine-3-carboxylic acid. With the CAS registry number 38521-46-9, it is also named as 3-Pyridinecarboxylic acid, 1,2-dihydro-2-thioxo-. The product's categories are Blocks; Pyridines; Carboxylic Acids; Organic Acids; Carboxylic Acids. It is yellow powder which is sensitive to air. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.32; (4)ACD/LogD (pH 7.4): -3.65; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.694; (13)Molar Refractivity: 39.78 cm³; (14)Molar Volume: 103.6 cm³; (15)Polarizability: 15.77×10^-24 cm³; (16)Surface Tension: 79.3 dyne/cm; (17)Enthalpy of Vaporization: 58.85 kJ/mol; (18)Vapour Pressure: 0.000375 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 4; (21)Exact Mass: 155.004099; (22)MonoIsotopic Mass: 155.004099; (23)Topological Polar Surface Area: 81.4; (24)Heavy Atom Count: 10; (25)Complexity: 242.

Uses of 2-Mercaptonicotinic acid: It is used as pharmaceutical intermediate. It also can react with 1-bromo-3-chloro-benzene to get 2-(3-chloro-phenylsulfanyl)-nicotinic acid. This reaction needs reagents K₂CO₃, Cu, CuI and solvent dimethylformamide by heating. The reaction time is 12 hours. The yield is 84%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)\C1=C\C=C/NC1=S
2. InChI:InChI=1/C6H5NO2S/c8-6(9)4-2-1-3-7-5(4)10/h1-3H,(H,7,10)(H,8,9)
3. InChIKey:WYKHFQKONWMWQM-UHFFFAOYAM