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CAS No.: | 158001-28-6 |
---|---|
Name: | 5-AMINO-1-(T-BUTYL)PYRAZOLE-4-CARBONITRILE |
Article Data: | 18 |
Molecular Structure: | |
Formula: | C8H12N4 |
Molecular Weight: | 164.21 |
Synonyms: | 5-Amino-1-tert-butyl-1H-pyrazole-4-carbonitrile;5-Amino-1-(tert-butyl)-1H-pyrazole-4-carbonitrile;5-Amino-1-(T-Butyl)Pyrazole-4-Carbonitrile; |
Density: | 1.13 g/cm3 |
Melting Point: | 92.9-94.5℃ |
Boiling Point: | 325.7 °C at 760 mmHg |
Flash Point: | 150.8 °C |
PSA: | 67.63000 |
LogP: | 1.67318 |
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The 1H-Pyrazole-4-carbonitrile,5-amino-1-(1,1-dimethylethyl)-, with the CAS registry number 158001-28-6, is also known as 5-Amino-1-(T-Butyl)Pyrazole-4-Carbonitrile. This chemical's molecular formula is C8H12N4 and molecular weight is 164.21. What's more, its systematic name is 5-amino-1-tert-butyl-1H-pyrazole-4-carbonitrile.
Physical properties of 1H-Pyrazole-4-carbonitrile,5-amino-1-(1,1-dimethylethyl)- are: (1)ACD/LogP: 0.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.58; (4)ACD/LogD (pH 7.4): 0.58; (5)ACD/BCF (pH 5.5): 1.62; (6)ACD/BCF (pH 7.4): 1.62; (7)ACD/KOC (pH 5.5): 49.27; (8)ACD/KOC (pH 7.4): 49.27; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.85 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 47.67 cm3; (15)Molar Volume: 144.5 cm3; (16)Polarizability: 18.9×10-24cm3; (17)Surface Tension: 42.4 dyne/cm; (18)Density: 1.13 g/cm3; (19)Flash Point: 150.8 °C; (20)Enthalpy of Vaporization: 56.78 kJ/mol; (21)Boiling Point: 325.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000226 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(N)n(nc1)C(C)(C)C
(2)InChI: InChI=1S/C8H12N4/c1-8(2,3)12-7(10)6(4-9)5-11-12/h5H,10H2,1-3H3
(3)InChIKey: WXEIWFYQLJCWSP-UHFFFAOYSA-N