1H-Pyrazole-4-carbonitrile,5-amino-1-(1,1-dimethylethyl)- supplier

Name
5-AMINO-1-(T-BUTYL)PYRAZOLE-4-CARBONITRILE
EINECS
CAS No. 158001-28-6
Article Data18
CAS DataBase
Density 1.13 g/cm³
Solubility
Melting Point 92.9-94.5℃
Formula C₈H₁₂N₄
Boiling Point 325.7 °C at 760 mmHg
Molecular Weight 164.21
Flash Point 150.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 67.63000
LogP 1.67318

1H-Pyrazole-4-carbonitrile,5-amino-1-(1,1-dimethylethyl)- Specification

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

Product Name

5-AMINO-1-(T-BUTYL)PYRAZOLE-4-CARBONITRILE

1H-Pyrazole-4-carbonitrile,5-amino-1-(1,1-dimethylethyl)- Specification

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