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1H-Pyrazolo[3,4-d]pyrimidine-4,6-diamine (5413-80-9)

Identification
Name:1H-Pyrazolo[3,4-d]pyrimidine-4,6-diamine
Synonyms:1H-Pyrazolo[3,4-d]pyrimidine,4,6-diamino- (6CI,8CI);4,6-Diaminopyrazolo[3,4-d]pyrimidine;NSC 7842;
CAS:5413-80-9
Molecular Formula: C5H6N6
Molecular Weight: 150.14134
InChI: InChI=1/C5H6N6/c6-3-2-1-8-11-4(2)10-5(7)9-3/h1H,(H5,6,7,8,9,10,11)
Molecular Structure: (C5H6N6) 1H-Pyrazolo[3,4-d]pyrimidine,4,6-diamino- (6CI,8CI);4,6-Diaminopyrazolo[3,4-d]pyrimidine;NSC 7842;
Properties
Flash Point: 356.3°C
Boiling Point: 605.9°Cat760mmHg
Density:1.743g/cm3
Refractive index:1.939
Specification:

The 1H-Pyrazolo[3,4-d]pyrimidine-4,6-diamine, with CAS registry number 5413-80-9, belongs to the following product categories: (1)Pyrimidine; (2)Amineprimary. Its systematic name and its IUPAC name are the same, which is 1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine. And the chemical formula of this chemical is C5H6N6.

Physical properties of 1H-Pyrazolo[3,4-d]pyrimidine-4,6-diamine: (1)ACD/LogP: -0.67; (2)# of Rule of 5 Violations: 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 4.71; (6)ACD/KOC (pH 7.4): 10.13; (7)#H bond acceptors: 6; (8)#H bond donors: 5; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 50.08 Å2; (11)Index of Refraction: 1.939; (12)Molar Refractivity: 41.27 cm3; (13)Molar Volume: 86.1 cm3; (14)Polarizability: 16.36×10-24cm3; (15)Surface Tension: 157 dyne/cm; (16)Enthalpy of Vaporization: 90.07 kJ/mol; (17)Vapour Pressure: 1.25E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: n1c(c2c(nc1N)nnc2)N
(2)InChI: InChI=1/C5H6N6/c6-3-2-1-8-11-4(2)10-5(7)9-3/h1H,(H5,6,7,8,9,10,11)
(3)InChIKey: NXSAXOJMBFFHSG-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C5H6N6/c6-3-2-1-8-11-4(2)10-5(7)9-3/h1H,(H5,6,7,8,9,10,11)
(5)Std. InChIKey: NXSAXOJMBFFHSG-UHFFFAOYSA-N

Flash Point: 356.3°C
Safety Data
 

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