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1004-18-8

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Basic Information
CAS No.: 1004-18-8
Name: 2,4-Pyrimidinediamine, N4-methyl- (9CI)
Molecular Structure:
Molecular Structure of 1004-18-8 (2,4-Pyrimidinediamine, N4-methyl- (9CI))
Formula: C5H8N4
Molecular Weight: 124.145
Synonyms: Pyrimidine, 2-amino-4-(methylamino)- (6CI, 7CI, 8CI);
Density: 1.272 g/cm3
Boiling Point: 365.348 °C at 760 mmHg
Flash Point: 174.756 °C
PSA: 67.79000
LogP: -0.54750
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Specification

The 2, 4-Pyrimidinediamine, N4-methyl-, with the CAS registry number 1004-18-8, is also known as 2, 4-Pyrimidinediamine, N4-methyl- (9CI). It belongs to the product category of Pyrimidine. This chemical's molecular formula is C5H8N4 and molecular weight is 124.14382. What's more, its systematic name is N4-Methylpyrimidine-2, 4-diamine.

Physical properties about 2, 4-Pyrimidinediamine, N4-methyl- are: (1)ACD/LogP: 0.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.126; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 18.857; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 0; (11)Polar Surface Area: 63.83 Å2; (12)Index of Refraction: 1.666; (13)Molar Refractivity: 36.281 cm3; (14)Molar Volume: 97.617 cm3; (15)Polarizability: 14.383×10-24 cm3; (16)Surface Tension: 67.974 dyne/cm; (17)Density: 1.272 g/cm3; (18)Flash Point: 174.756 °C; (19)Enthalpy of Vaporization: 61.163 kJ/mol; (20)Boiling Point: 365.348 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CNc1ccnc(n1)N
(2) InChI: InChI=1/C5H8N4/c1-7-4-2-3-8-5(6)9-4/h2-3H,1H3,(H3,6,7,8,9)
(3) InChIKey: ZYRZYWIROWSDLB-UHFFFAOYAA