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Cas Database |
| Name |
1H-Pyrazole-4-carbonitrile,3-amino-1-methyl- |
EINECS | 1806241-263-5 |
| CAS No. | 21230-50-2 | Density | 1.321g/cm3 |
| PSA | 67.63000 | LogP | 0.45518 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C5H6N4 | Boiling Point | 342.376 °C at 760 mmHg |
| Molecular Weight | 122.129 | Flash Point | 160.864 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Pyrazole-4-carbonitrile,3-amino-1-methyl- (6CI,7CI,8CI);1-Methyl-3-amino-4-cyanopyrazole;3-Amino-1-methyl-1H-pyrazole-4-carbonitrile;3-Amino-4-cyano-1-methyl-1H-pyrazole; |
Article Data | 2 |
1H-Pyrazole-4-carbonitrile,3-amino-1-methyl- Specification
The 1H-Pyrazole-4-carbonitrile,3-amino-1-methyl-, with CAS registry number 21230-50-2, has the systematic name of 3-amino-1-methyl-1H-pyrazole-4-carbonitrile. Besides this, it is also called 1-Methyl-3-amino-4-cyanopyrazole. And the chemical formula of this chemical is C5H6N4.
Physical properties of 1H-Pyrazole-4-carbonitrile,3-amino-1-methyl-: (1)ACD/LogP: -0.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11; (8)ACD/KOC (pH 7.4): 11; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 67.63 Å2; (13)Index of Refraction: 1.649; (14)Molar Refractivity: 33.689 cm3; (15)Molar Volume: 92.45 cm3; (16)Polarizability: 13.355×10-24cm3; (17)Surface Tension: 56.338 dyne/cm; (18)Density: 1.321 g/cm3; (19)Flash Point: 160.864 °C; (20)Enthalpy of Vaporization: 58.613 kJ/mol; (21)Boiling Point: 342.376 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(nn(c1)C)N
(2)InChI: InChI=1/C5H6N4/c1-9-3-4(2-6)5(7)8-9/h3H,1H3,(H2,7,8)
(3)InChIKey: FBQOIRKIQMQJNS-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C5H6N4/c1-9-3-4(2-6)5(7)8-9/h3H,1H3,(H2,7,8)
(5)Std. InChIKey: FBQOIRKIQMQJNS-UHFFFAOYSA-N
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