3-BENZYLHYPOXANTHINE

The 3-Benzyl-7H-purin-6-one is an organic compound with the formula C₁₂H₁₀N₄O. The IUPAC name of this chemical is 3-benzyl-7H-purin-6-one. With the CAS registry number 3649-39-6, it is also named as Purine-6(3H)-one, 3-benzyl-.

Physical properties about 3-Benzyl-7H-purin-6-one are: (1)ACD/LogP: -0.02; (2)ACD/LogD (pH 5.5): -0.02; (3)ACD/LogD (pH 7.4): -0.02; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 23.29; (7)ACD/KOC (pH 7.4): 23.24; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 50.49 Å²; (12)Index of Refraction: 1.719; (13)Molar Refractivity: 64.17 cm³; (14)Molar Volume: 162.4 cm³; (15)Polarizability: 25.43×10^-24cm³; (16)Surface Tension: 60 dyne/cm; (17)Density: 1.39 g/cm³; (18)Flash Point: 280.3 °C; (19)Enthalpy of Vaporization: 81.75 kJ/mol; (20)Boiling Point: 539.9 °C at 760 mmHg; (21)Vapour Pressure: 1E-11 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-benzyl-2-thioxo-1,2,3,7(9)-tetrahydro-purin-6-one. This reaction will need reagent sodium hydroxide, catalyst Raney Ni and solvent 2-methoxy-ethanol. The reaction time is 60 min with reaction temperature of 63 - 68 °C. The yield is about 75%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2/N=C\N(c1ncnc12)Cc3ccccc3
(2)InChI: InChI=1/C12H10N4O/c17-12-10-11(14-7-13-10)16(8-15-12)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,14)
(3)InChIKey: CSUJRAOXOXPOHI-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C12H10N4O/c17-12-10-11(14-7-13-10)16(8-15-12)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,14)
(5)Std. InChIKey: CSUJRAOXOXPOHI-UHFFFAOYSA-N