6-methylthiopurine 6-(methylthio)purine
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 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
