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| Name |
6-Mercaptopurine 3-N-oxide |
EINECS | N/A |
| CAS No. | 145-95-9 | Density | 1.93g/cm3 |
| PSA | 105.83000 | LogP | 0.67510 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C5H4 N4 O S | Boiling Point | 583.2°Cat760mmHg |
| Molecular Weight | 168.179 | Flash Point | 306.5°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by intraperitoneal route. An experimental teratogen. When heated to decomposition it emits very toxic fumes of SOx and NOx. See also MERCAPTANS. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
6H-Purine-6-thione,1,7-dihydro-, 3-oxide (9CI); Purine-6-thiol, 3-oxide (7CI,8CI);6-Mercaptopurine 3-oxide; NSC 528013 |
6-Mercaptopurine 3-N-oxide Chemical Properties
IUPAC Name: 3-hydroxy-7H-purine-6-thione
Empirical Formula: C5H4N4OS
Molecular Weight: 168.1765g/mol
Structure of 6-Mercaptopurine 3-N-oxide (CAS NO.145-95-9):
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Index of Refraction: 1.945
Molar Refractivity: 41.78 cm3
Molar Volume: 86.8 cm3
Polarizability: 16.56×10-24cm3
Surface Tension: 87.7 dyne/cm
Density: 1.93 g/cm3
Flash Point: 306.5 °C
Enthalpy of Vaporization: 91.7 kJ/mol
Boiling Point: 583.2 °C at 760 mmHg
Vapour Pressure: 1.91E-14 mmHg at 25°C
Classification Code: Reproductive Effect
Canonical SMILES: C1=NC2=C(N1)C(=S)N=CN2O
InChI: InChI=1S/C5H4N4OS/c10-9-2-8-5(11)3-4(9)7-1-6-3/h1-2,10H,(H,6,7)
InChIKey: KQVFSGYPMZGDGT-UHFFFAOYSA-N
6-Mercaptopurine 3-N-oxide Toxicity Data With Reference
| 1. | ipr-rat LD50:250 mg/kg | ARPAAQ Archives of Pathology. 86 (1968),395. |
6-Mercaptopurine 3-N-oxide Safety Profile
Poison by intraperitoneal route. An experimental teratogen. When heated to decomposition it emits very toxic fumes of SOx and NOx. See also MERCAPTANS.
6-Mercaptopurine 3-N-oxide Specification
6-Mercaptopurine 3-N-oxide , its cas register number is 145-95-9. It also can be called 6-Mercaptopurine 3-oxide ; 6-Mercaptopurine oxide ; FDA 0188 ; Mercaptopurine 3-N-oxide ; Mercaptopurine-3-N-oxide ; NSC 528013 ; Purin-6-thiol, 3-N-oxide .
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