2-HYDROXYPURINE

The 2H-Purin-2-one,3,7-dihydro-, with the CAS registry number of 2308-57-8, is also known as Purinol. This chemical's molecular formula is C₅H₄N₄O and molecular weight is 136.11. What's more, its IUPAC name is 3,7-Dihydropurin-2-one. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties about the 2H-Purin-2-one,3,7-dihydro- are: (1)ACD/LogP: -1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.56; (4)ACD/LogD (pH 7.4): -1.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.36; (8)ACD/KOC (pH 7.4): 3.39; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 50.49 Ų; (13)Index of Refraction: 1.902; (14)Molar Refractivity: 33.55 cm³; (15)Molar Volume: 71.9 cm³; (16)Surface Tension: 91.4 dyne/cm; (17)Density: 1.89 g/cm³; (18)Flash Point: 367.1 °C; (19)Enthalpy of Vaporization: 103.84 kJ/mol; (20)Boiling Point: 683.3 °C at 760 mmHg; (21)Vapour Pressure: 2.67E-19 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of 4,5-Diamino-1H-pyrimidin-2-one with Triethoxymethane. The reaction needs reagent HCl and solvent Dimethylformamide. The reaction time is 4 days. The yield is about 82 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 6-Ethoxy-1,3,6,7-tetrahydro-1,3,7-tribenzyl-2H-purin-2-one. This reaction needs reagent K₂CO₃. Meanwhile, it needs solvent Acetonitrile. The reaction time is 17 h. The yield is about 61 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2\N=C/c1c(ncn1)N2
(2) InChI: InChI=1/C5H4N4O/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10)
(3) InChIKey: CRIZPXKICGBNKG-UHFFFAOYAP 

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	intraperitoneal	320mg/kg (320mg/kg)		Japanese Kokai Tokyo Koho Patents. Vol. #78-55733,
rat	LD50	oral	1035mg/kg (1035mg/kg)		Japanese Kokai Tokyo Koho Patents. Vol. #78-55733,