N-T-BUTYL PYRAZINE CARBOXAMIDE

The 2-Pyrazinecarboxamide,N-(1,1-dimethylethyl)-, with the CAS registry number 121885-10-7, has the systematic name of N-tert-butylpyrazine-2-carboxamide. It belongs to the product category of Pyrazines. And the molecular formula of this chemical is C₉H₁₃N₃O.

The physical properties of 2-Pyrazinecarboxamide,N-(1,1-dimethylethyl)- are as following: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): 1.04; (5)ACD/BCF (pH 5.5): 3.633; (6)ACD/BCF (pH 7.4): 3.633; (7)ACD/KOC (pH 5.5): 87.634; (8)ACD/KOC (pH 7.4): 87.638; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.88 Å²; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 49.923 cm³; (15)Molar Volume: 165.796 cm³; (16)Polarizability: 19.791×10^-24cm³; (17)Surface Tension: 42.434 dyne/cm; (18)Density: 1.081 g/cm³; (19)Flash Point: 172.289 °C; (20)Enthalpy of Vaporization: 60.708 kJ/mol; (21)Boiling Point: 361.268 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation of 2-Pyrazinecarboxamide,N-(1,1-dimethylethyl)-: This chemical can be prepared by tert-butylamine and benzotriazol-1-yl-pyrazin-2-yl-methanone. The reaction will need solvent tetrahydrofuran. The reaction time is 4 hours with temperature of 100%, and the yield is about 20%. 

Uses of 2-Pyrazinecarboxamide,N-(1,1-dimethylethyl)-: It be used to produce pyrazine-2-carbothioic acid tert-butylamide. This reaction will need reagent Lawesson's reagent, and the solvent toluene. The reaction time is 8 hours with heating, and the yield is about 98%.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)NC(=O)c1cnccn1
(2)InChI: InChI=1/C9H13N3O/c1-9(2,3)12-8(13)7-6-10-4-5-11-7/h4-6H,1-3H3,(H,12,13)
(3)InChIKey: BCHLGVCVVPIQLH-UHFFFAOYAE