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CAS No.: | 2958-98-7 |
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Name: | 3-METHYLGUANINE |
Article Data: | 14 |
Molecular Structure: | |
Formula: | C6H7N5O |
Molecular Weight: | 165.154 |
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; |
EINECS: | 220-988-9 |
Density: | 1.83 g/cm3 |
Melting Point: | ≥300 °C |
Boiling Point: | 526.5 °C at 760 mmHg |
Flash Point: | 272.2 °C |
Safety: | 22-24/25 |
PSA: | 89.59000 |
LogP: | -0.18000 |
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%.
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 %.
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