2-PIPERAZINONICOTINONITRILE

The 3-Pyridinecarbonitrile,2-(1-piperazinyl)-, with the CAS registry number 84951-44-0, has the systematic name of 2-piperazin-1-ylpyridine-3-carbonitrile. It belongs to the following product categories: Piperidines, Piperidones, Piperazines; Pharmacetical. And the molecular formula of the chemical is C₁₀H₁₂N₄.

The characteristics of 3-Pyridinecarbonitrile,2-(1-piperazinyl)- are as followings: (1)ACD/LogP: -0.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.92; (4)ACD/LogD (pH 7.4): -0.33; (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): 11.49; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 43.16 Å²; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 53.12 cm³; (15)Molar Volume: 154 cm³; (16)Polarizability: 21.06×10^-24cm³; (17)Surface Tension: 61.8 dyne/cm; (18)Density: 1.22 g/cm³; (19)Flash Point: 188.4 °C; (20)Enthalpy of Vaporization: 63.71 kJ/mol; (21)Boiling Point: 388 °C at 760 mmHg; (22)Vapour Pressure: 3.17E-06 mmHg at 25°C. 

Uses of 3-Pyridinecarbonitrile,2-(1-piperazinyl)-: It can react with indole-2-carboxylic acid to produce 2-[4-(1H-indole-2-carbonyl)-piperazin-1-yl]-nicotinonitrile. This reaction will need reagent 1-ethyl-3-[3-(dimethylamino)propyl]carbodiimide, and the menstruum tetrahydrofuran. The reaction time is 4 hours with ambient temperature, and the yield is about 77%.   

You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed, and it may also cause burns. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1c(nccc1)N2CCNCC2
(2)InChI: InChI=1/C10H12N4/c11-8-9-2-1-3-13-10(9)14-6-4-12-5-7-14/h1-3,12H,4-7H2
(3)InChIKey: QSMNQUURWIAXAA-UHFFFAOYAK