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6H-Purin-6-one,2-amino-3,9-dihydro-3-methyl-

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Name

6H-Purin-6-one,2-amino-3,9-dihydro-3-methyl-

EINECS 220-988-9
CAS No. 2958-98-7 Density 1.83 g/cm3
PSA 89.59000 LogP -0.18000
Solubility N/A Melting Point ≥300 °C
Formula C6H7N5O Boiling Point 526.5 °C at 760 mmHg
Molecular Weight 165.154 Flash Point 272.2 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 2958-98-7 (3-METHYLGUANINE) Hazard Symbols N/A
Synonyms

6H-Purin-6-one,2-amino-3,7-dihydro-3-methyl- (9CI);Guanine, 3-methyl- (7CI,8CI);2-Amino-3-methyl-6-oxo-3,6-dihydro-7H-purine;3-Methylguanine;N3-Methylguanine;NSC 62622;

Article Data 14

6H-Purin-6-one,2-amino-3,9-dihydro-3-methyl- Specification

The CAS registry number of 6H-Purin-6-one,2-amino-3,9-dihydro-3-methyl- is 2958-98-7. This chemical is also named as 2-Amino-3-methyl-6-oxo-3,6-dihydro-7H-purine. The EINECS registry number of it is 220-988-9. In addition, its molecular formula is C6H7N5O and molecular weight is 165.15268. Its IUPAC name is called 2-amino-3-methyl-7H-purin-6-one.

Physical properties about 6H-Purin-6-one,2-amino-3,9-dihydro-3-methyl- are: (1)ACD/LogP: -2.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.42; (4)ACD/LogD (pH 7.4): -2.42; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.15; (8)ACD/KOC (pH 7.4): 1.15; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.864; (13)Molar Refractivity: 40.79 cm3; (14)Molar Volume: 90.1 cm3; (15)Surface Tension: 86.6 dyne/cm; (16)Density: 1.83 g/cm3; (17)Flash Point: 272.2 °C; (18)Enthalpy of Vaporization: 80.08 kJ/mol; (19)Boiling Point: 526.5 °C at 760 mmHg.

Preparation: this chemical can be prepared by 3-methyl-2-methylsulfanyl-3,7(9)-dihydro-purin-6-one. This reaction will need reagent liq. NH3. The reaction time is 2 days with reaction temperature of 150 °C. The yield is about 82%.

6H-Purin-6-one,2-amino-3,9-dihydro-3-methyl- can be prepared by 3-methyl-2-methylsulfanyl-3,7(9)-dihydro-purin-6-one

Uses of 6H-Purin-6-one,2-amino-3,9-dihydro-3-methyl-: it can be used to produce N-2,7-Diacetyl-3-methylguanine by heating with reaction time of 3 hours. The yield is about 60 %.

6H-Purin-6-one,2-amino-3,9-dihydro-3-methyl- can be used to produce N-2,7-Diacetyl-3-methylguanine

When you are using this chemical, please be cautious about it as the following:
Do not breathe dust. Whenever you will contact it you should avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2/N=C(\N(c1ncnc12)C)N
(2)InChI: InChI=1/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)
(3)InChIKey: XHBSBNYEHDQRCP-UHFFFAOYAM

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