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Name |
6H-Purin-6-one,2-amino-1,7,8,9-tetrahydro-8-thioxo- |
EINECS | 228-686-9 |
CAS No. | 6324-72-7 | Density | 2.36 g/cm3 |
PSA | 135.44000 | LogP | 0.47220 |
Solubility | N/A | Melting Point |
>400oC |
Formula | C5H5N5OS | Boiling Point | 335.8 °C at 760 mmHg |
Molecular Weight | 183.194 | Flash Point | 156.9 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2-Amino-8-thioxo-3, 7, 8, 9-tetrahydro-6H-purin-6-one; |
Article Data | 3 |
The 6H-Purin-6-one,2-amino-1, 7, 8, 9-tetrahydro-8-thioxo-, with the CAS registry number 6324-72-7, is also known as 2-Amino-8-thioxo-3, 7, 8, 9-tetrahydro-6H-purin-6-one. Its EINECS registry number is 228-686-9. This chemical's molecular formula is C5H5N5OS and molecular weight is 183.1911. What's more, its IUPAC name is 2-Amino-8-sulfanylidene-7, 9-dihydro-3H-purin-6-one.
Physical properties about 6H-Purin-6-one,2-amino-1, 7, 8, 9-tetrahydro-8-thioxo- are: (1)ACD/LogP: -2.05; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.05; (4)ACD/LogD (pH 7.4): -2.07; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.81; (8)ACD/KOC (pH 7.4): 1.76; (9)#H bond acceptors: 6; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 74.48 Å2; (13)Index of Refraction: 2.166; (14)Molar Refractivity: 42.79 cm3; (15)Molar Volume: 77.5 cm3; (16)Polarizability: 16.96×10-24 cm3; (17)Surface Tension: 123.2 dyne/cm; (18)Density: 2.36 g/cm3; (19)Flash Point: 156.9 °C; (20)Enthalpy of Vaporization: 57.89 kJ/mol; (21)Boiling Point: 335.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000117 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: S=C2NC=1N\C(=N/C(=O)C=1N2)N
(2) InChI: InChI=1/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)
(3) InChIKey: JHEKNTQSGTVPAO-UHFFFAOYAC