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3546-50-7

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Basic Information
CAS No.: 3546-50-7
Name: 2,4,5-TRIAMINOPYRIMIDINE
Article Data: 13
Molecular Structure:
Molecular Structure of 3546-50-7 (2,4,5-TRIAMINOPYRIMIDINE)
Formula: C4H7N5
Molecular Weight: 125.133
Synonyms: Pyrimidine,2,4,5-triamino- (6CI,7CI,8CI);2,4,5-Triaminopyrimidine;2,5,6-Triaminopyrimidine;NSC 65987;Pyrimidinetriamine;
Density: 1.512 g/cm3
Boiling Point: 483.4 °C at 760 mmHg
Flash Point: 277.9 °C
PSA: 103.84000
LogP: 0.96680
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Specification

The 2,4,5-Pyrimidinetriamine, with the CAS registry number 3546-50-7, is also known as 2,4,5-Triaminopyrimidine. This chemical's molecular formula is C4H7N5 and molecular weight is 125.13. What's more, its IUPAC name is pyrimidine-2,4,5-triamine. 

Physical properties of 2,4,5-Pyrimidinetriamine are: (1)ACD/LogP: -1.52; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -3.55; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1.18; (8)#H bond acceptors: 5; (9)#H bond donors: 6; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 35.5 ?2; (12)Index of Refraction: 1.793; (13)Molar Refractivity: 35.14 cm3; (14)Molar Volume: 82.7 cm3; (15)Surface Tension: 118.7 dyne/cm; (16)Density: 1.512 g/cm3; (17)Flash Point: 277.9 °C; (18)Enthalpy of Vaporization: 74.85 kJ/mol; (19)Boiling Point: 483.4 °C at 760 mmHg; (20)Vapour Pressure: 1.68E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(C(=NC(=N1)N)N)N
(2)InChI: InChI=1S/C4H7N5/c5-2-1-8-4(7)9-3(2)6/h1H,5H2,(H4,6,7,8,9)
(3)InChIKey: CSNFMBGHUOSBFU-UHFFFAOYSA-N