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| CAS No.: | 583-40-4 |
|---|---|
| Name: | 8-Mercaptopurine |
| Molecular Structure: | |
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| Formula: | C5H4N4S |
| Molecular Weight: | 152.18 |
| Synonyms: | 8H-Purine-8-thione,1,7-dihydro- (9CI);Purine-8-thiol (8CI);1H-Purine-8-thiol;7,9-Dihydropurine-8-thione;8-Mercaptopurine;NSC 23721;Purine-8(9H)-thione; |
| Density: | 1.62 g/cm3 |
| Boiling Point: | 330 °C at 760 mmHg |
| Flash Point: | 153.4 °C |
| PSA: | 89.45000 |
| LogP: | 1.01550 |
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- Total:15 Page 1 of 1 1
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Specification
This chemical is called 8-Mercaptopurine, and it can also be named as 7,9-Dihydropurine-8-thione. With the molecular formula of C5H4N4S, its molecular weight is 152.18. The CAS registry number of this chemical is 583-40-4, and its product category is Purines.
Other characteristics of the 8-Mercaptopurine can be summarised as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/LogD (pH 5.5): -0.89; (3)ACD/LogD (pH 7.4): -0.9; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 7.74; (7)ACD/KOC (pH 7.4): 7.66; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 0; (11)Polar Surface Area: 64.35 Å2; (12)Index of Refraction: 1.78; (13)Molar Refractivity: 39.34 cm3; (14)Molar Volume: 93.7 cm3; (15)Polarizability: 15.59×10-24cm3; (16)Surface Tension: 114.4 dyne/cm; (17)Density: 1.62 g/cm3; (18)Flash Point: 153.4 °C; (19)Enthalpy of Vaporization: 57.25 kJ/mol; (20)Boiling Point: 330 °C at 760 mmHg; (21)Vapour Pressure: 0.000171 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: S=C2Nc1cncnc1N2
2.InChI: InChI=1/C5H4N4S/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)
3.InChIKey: VABISHCLVYMGAU-UHFFFAOYAS