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16017-75-7

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Basic Information
CAS No.: 16017-75-7
Name: 1,7-DIMETHYL-2-CHLORO-6-OXO-PURINE
Article Data: 3
Molecular Structure:
Molecular Structure of 16017-75-7 (1,7-DIMETHYL-2-CHLORO-6-OXO-PURINE)
Formula: C7H7ClN4O
Molecular Weight: 198.612
Synonyms: Hypoxanthine,2-chloro-1,7-dimethyl- (8CI);
Density: 1.6 g/cm3
Boiling Point: 430.1 °C at 760 mmHg
Flash Point: 213.9 °C
PSA: 52.71000
LogP: 0.32040
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Specification

The CAS registry number of 6H-Purin-6-one,2-chloro-1,7-dihydro-1,7-dimethyl- is 16017-75-7. This chemical is also named as Hypoxanthine,2-chloro-1,7-dimethyl- (8CI). In addition, its molecular formula is C7H7ClN4O and molecular weight is 198.61. Its systematic name is called 2-chloro-1,7-dimethyl-1,7-dihydro-6H-purin-6-one.

Physical properties about this chemical are: (1)ACD/LogP: -0.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.94; (4)ACD/LogD (pH 7.4): -0.94; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.3; (8)ACD/KOC (pH 7.4): 7.3; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.716; (13)Molar Refractivity: 48.8 cm3; (14)Molar Volume: 124 cm3; (15)Surface Tension: 57.9 dyne/cm; (16)Density: 1.6 g/cm3; (17)Flash Point: 213.9 °C; (18)Enthalpy of Vaporization: 68.55 kJ/mol; (19)Boiling Point: 430.1 °C at 760 mmHg.

Preparation: this chemical can be prepared by 2-chloro-7-methyl-1,7-dihydro-purin-6-one and sulfuric acid dimethyl ester. This reaction will need reagent 20 percent aq. KOH, and solvents H2O, methanol. The pH of this reaction is 9. The reaction time is 60 mins with reaction temperature of 30 °C. The yield is about 51 %.

2-chloro-1,7-dimethyl-1,7-dihydro-purin-6-one can be prepared by 2-chloro-7-methyl-1,7-dihydro-purin-6-one and sulfuric acid dimethyl ester

Uses of 6H-Purin-6-one,2-chloro-1,7-dihydro-1,7-dimethyl-: it can be used to produce 1,7-dimethyl-2-propoxy-1,7-dihydro-purin-6-one at temperature of 60 °C. It will need solvent propan-1-ol with reaction time of 2 hours. The yield is about 45 %.

2-chloro-1,7-dimethyl-1,7-dihydro-purin-6-one can be used to produce 1,7-dimethyl-2-propoxy-1,7-dihydro-purin-6-one

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1c(ncn1C)\N=C(\Cl)N2C
(2)InChI: InChI=1/C7H7ClN4O/c1-11-3-9-5-4(11)6(13)12(2)7(8)10-5/h3H,1-2H3
(3)InChIKey: BLSBCAJHDNITIC-UHFFFAOYAR