-
Name
1,7-Dihydro-6-thioxo-6H-purine 3-oxide
- EINECS
- CAS No. 145-95-9
- Density 1.93g/cm3
- Solubility
- Melting Point
- Formula C5H4 N4 O S
- Boiling Point 583.2°Cat760mmHg
- Molecular Weight 168.179
- Flash Point 306.5°C
- Transport Information
- Appearance
- 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
-
Molecular Structure
- Hazard Symbols
- Synonyms 6H-Purine-6-thione,1,7-dihydro-, 3-oxide (9CI); Purine-6-thiol, 3-oxide (7CI,8CI);6-Mercaptopurine 3-oxide; NSC 528013
- PSA 105.83000
- LogP 0.67510
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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