2-MERCAPTO-5-NITROPYRIDINE

This chemical is called 2(1H)-Pyridinethione,5-nitro-, and its systematic name is 5-nitropyridine-2(1H)-thione. With the molecular formula of C₅H₄N₂O₂S, its molecular weight is 156.16. The CAS registry number of this chemical is 2127-09-5.

Other characteristics of the 2(1H)-Pyridinethione,5-nitro- can be summarised as followings: (1)ACD/LogP: -0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.18; (4)ACD/LogD (pH 7.4): -0.65; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 18.71; (8)ACD/KOC (pH 7.4): 6.4; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 81.15 Å²; (13)Index of Refraction: 1.678; (14)Molar Refractivity: 39.54 cm³; (15)Molar Volume: 104.8 cm³; (16)Polarizability: 15.67×10^-24cm³; (17)Surface Tension: 72.4 dyne/cm; (18)Density: 1.48 g/cm³; (19)Flash Point: 86.9 °C; (20)Enthalpy of Vaporization: 45.64 kJ/mol; (21)Boiling Point: 220 °C at 760 mmHg; (22)Vapour Pressure: 0.116 mmHg at 25°C.

Production method of this chemical: The 2(1H)-Pyridinethione,5-nitro- could be obtained by the reactant of 2-bromo-5-nitro-pyridine. This reaction needs the reagent of Na₃SPO₃*12 H₂O, and the solvent of methanol. The yield is 94 %. The other condition is heating.

Uses of this chemical: The 2(1H)-Pyridinethione,5-nitro- could react with acetic acid anhydride to obtain the N-(6-mercapto-[3]pyridyl)-acetamide. This reaction needs the reagent of sodium hydrosulfite. The yield is 45 %.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: O=[N+]([O-])/C1=C/NC(=S)/C=C1
2.InChI: InChI=1/C5H4N2O2S/c8-7(9)4-1-2-5(10)6-3-4/h1-3H,(H,6,10)
3.InChIKey: BHQUBONFIYNJDA-UHFFFAOYAL