6-Methylmercaptopurine
Structural formula
Business number | 013Z |
---|---|
Molecular formula | C6H6N4S |
Molecular weight | 166.2 |
label |
6-Methylmercaptopurine, 6-(Methylthio)purine, 6-(methylthio)purine, 6-Methylmercaptopurine |
Numbering system
CAS number:50-66-8
MDL number:MFCD00005576
EINECS number:200-057-3
RTECS number:UO8976000
BRN number:7695
PubChem ID:None
Physical property data
1. Properties: Uncertain
2. Density (g/mL, 25/4℃): Uncertain
3. Relative vapor density (g/mL, air =1): Uncertain
4. Melting point (ºC): 219-223 °C
5. Boiling point (ºC, normal pressure): Uncertain
6. Boiling point (ºC, 5.2 kPa): Uncertain
7. Refractive index: Uncertain
8. Flash point (ºC): Uncertain
9. Specific optical rotation (º): Uncertain
10. Autoignition point or ignition temperature (ºC): Uncertain
11. Vapor pressure (kPa, 25 ºC) : Uncertain
12. Saturated vapor pressure (kPa, 60 ºC): Uncertain
13. Heat of combustion (KJ/mol): Uncertain
14. Critical temperature (ºC): Uncertain
15. Critical pressure (KPa): Uncertain
16. Log value of oil-water (octanol/water) partition coefficient: Uncertain OK
17. Explosion upper limit (%, V/V): Uncertain
18. Explosion lower limit (%, V/V): Uncertain
19. Solubility: Uncertain
Toxicological data
1. Acute toxicity: mouse parenteral LD50: 115mg/kg; mouse LD10: 94mg/kg
Ecological data
None
Molecular structure data
1. Molar refractive index: 44.26
2. Molar volume (cm3/mol): 112.8
3. Isotonic specific volume (90.2K ): 348.9
4. Surface tension (dyne/cm): 91.4
5. Polarizability (10-24cm3): 17.54
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 4
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: 4
6. Topological molecule polar surface area 79.8
7. Number of heavy atoms: 11
8. Surface charge: 0
9. Complexity: 143
10. Number of isotope atoms: 0
11. Determined number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determine the number of stereocenters of chemical bonds: 0
14. Uncertain number of stereocenters of chemical bonds: 0
15. Number of covalent bond units: 1
Properties and stability
None
Storage method
None
Synthesis method
None
Purpose
None
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