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18588-49-3

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Basic Information
CAS No.: 18588-49-3
Name: 5-phenylpyrimidine-2,4-diamine
Molecular Structure:
Molecular Structure of 18588-49-3 (5-phenylpyrimidine-2,4-diamine)
Formula: C10H10N4
Molecular Weight: 186.24
Synonyms: Pyrimidine, 2,4-diamino-5-phenyl-;5-phenylpyrimidine-2,4-diamine;5-25-12-00247 (Beilstein Handbook Reference);
Density: 1.277 g/cm3
Boiling Point: 455.4 °C at 760 mmHg
Flash Point: 260 °C
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Safety Profile

Experimental teratogenic and reproductive effects. When heated to decomposition it emits toxic fumes of NOx.

Specification

The IUPAC name of 2,4-Diamino-5-phenylpyrimidine is 5-phenylpyrimidine-2,4-diamine. With the CAS registry number 18588-49-3, it is also named as Pyrimidine, 2,4-diamino-5-phenyl-. The classification code is Reproductive Effect.

 The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.19; (4)ACD/LogD (pH 7.4): 1.07; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.6; (7)ACD/KOC (pH 5.5): 4.42; (8)ACD/KOC (pH 7.4): 80.55; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.686; (13)Molar Refractivity: 55.49 cm3; (14)Molar Volume: 145.7 cm3; (15)Polarizability: 22×10-24 cm3; (16)Surface Tension: 69.3 dyne/cm; (17)Enthalpy of Vaporization: 71.52 kJ/mol; (18)Vapour Pressure: 1.76E-08 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 9; (21)Exact Mass: 186.090546; (22)MonoIsotopic Mass: 186.090546; (23)Topological Polar Surface Area: 77.8; (24)Heavy Atom Count: 14; (25)Complexity: 179.

Uses of 2,4-Diamino-5-phenylpyrimidine: It can be used in the production of 4-amino-1,3,5-triazin-2-yl phenyl ketone. This reaction needs reagent hematoporphyrin and solvent ethanol under irradiation. The reaction time is 5 hours. The yield is 46%. 

People can use the following data to convert to the molecule structure.
1. SMILES:n2c(N)c(c1ccccc1)cnc2N
2. InChI:InChI=1/C10H10N4/c11-9-8(6-13-10(12)14-9)7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)