CAS No.91091-13-3,5-AMINO-1- BENZYL-1H-PYRAZOLE-4-CARBONITRILE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	91091-13-3
Name:	5-AMINO-1- BENZYL-1H-PYRAZOLE-4-CARBONITRILE
Article Data:	8

Formula:	C₁₁H₁₀N₄
Molecular Weight:	198.227
Synonyms:	Pyrazole-4-carbonitrile,5-amino-1-benzyl- (6CI,7CI);
Density:	1.226g/cm³
Boiling Point:	444.421 °C at 760 mmHg
Flash Point:	222.578 °C
PSA:	67.63000
LogP:	1.96648

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Specification

The 1H-Pyrazole-4-carbonitrile,5-amino-1-(phenylmethyl)-, with CAS registry number 91091-13-3, has the systematic name of 3-amino-1-benzyl-1H-pyrazole-4-carbonitrile. Besides this, it is also called Pyrazole-4-carbonitrile,5-amino-1-benzyl- (6CI,7CI). And the chemical formula of this chemical is C₁₁H₁₀N₄.

Physical properties of 1H-Pyrazole-4-carbonitrile,5-amino-1-(phenylmethyl)-: (1)ACD/LogP: 1.30; (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): 3; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 80; (8)ACD/KOC (pH 7.4): 80; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 67.63 Å²; (13)Index of Refraction: 1.65; (14)Molar Refractivity: 58.979 cm³; (15)Molar Volume: 161.718 cm³; (16)Polarizability: 23.381×10^-24cm³; (17)Surface Tension: 53.648 dyne/cm; (18)Enthalpy of Vaporization: 70.223 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(nn(c1)Cc2ccccc2)N
(2)InChI: InChI=1/C11H10N4/c12-6-10-8-15(14-11(10)13)7-9-4-2-1-3-5-9/h1-5,8H,7H2,(H2,13,14)
(3)InChIKey: OQGLNJKWYIEESV-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C11H10N4/c12-6-10-8-15(14-11(10)13)7-9-4-2-1-3-5-9/h1-5,8H,7H2,(H2,13,14)
(5)Std. InChIKey: OQGLNJKWYIEESV-UHFFFAOYSA-N