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CAS No.: | 121885-10-7 |
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Name: | N-T-BUTYL PYRAZINE CARBOXAMIDE |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C9H13N3O |
Molecular Weight: | 179.222 |
Synonyms: | Pyrazinecarboxamide,N-(1,1-dimethylethyl)- (9CI);N-tert-Butyl-2-pyrazinecarboxamide;Pyrazine-2-tert-butylcarboxamide;Pyrazinecarboxylic acid tert-butylamide;tert-Butylaminocarbonylpyrazine; |
Density: | 1.081 g/cm3 |
Boiling Point: | 361.268 °C at 760 mmHg |
Flash Point: | 172.289 °C |
PSA: | 54.88000 |
LogP: | 1.39580 |
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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