Structural formula
| Business number | 05CE |
|---|---|
| Molecular formula | C8H10N4O2 |
| Molecular weight | 194.19 |
| label |
2,6-Dihydroxy-1,3,9-trimethylpurine, Isocaffeine |
Numbering system
CAS number:519-32-4
MDL number:MFCD00022834
EINECS number:208-267-7
RTECS number:None
BRN number:196140
PubChem ID:None
Physical property data
1. Character: Undetermined
2. Density (g/ cm3,25/4): Undetermined
3. Relative vapor density (g/cm3,AIR=1): Undetermined
4. Melting point (ºC):288-290
5. Boiling point (ºC,Normal pressure): Undetermined
6. Boiling point (ºC,8kPa): Undetermined
7. Refractive index: Undetermined
8. Flash Point (ºF): Undetermined
9. Specific optical rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa,25ºC): Undetermined
12. Saturation vapor pressure (kPa,60ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Oil and water (octanol/Water ) Logarithmic value of partition coefficient: undetermined
17. Explosion limit (%,V/V): Undetermined
18. Lower explosion limit (%,V/V): Undetermined
19. Solubility:Undetermined
Toxicological data
None yet
Ecological data
This substance may be harmful to the environment, and special attention should be paid to water bodies.
Molecular structure data
1. Molar refractive index: 50.38
2. Molar volume (m3/mol):133.3
3. isotonic specific volume (90.2K):364.5
4. Surface Tension (dyne/cm):55.7
5. Polarizability（10-24cm3):19.97
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: none
6. Topological molecule polar surface area 58.4
7. Number of heavy atoms: 14
8. Surface charge: 0
9. Complexity: 293
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determine the number of chemical bond stereocenters: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
Use and store according to specifications, no decomposition will occur, and avoid contact with oxides
Storage method
Stored in a cool, dry, well-ventilated warehouse . Keep away from fire and heat sources. Prevent direct sunlight. Pack tightly. Store separately from acids and edible chemicals, and avoid mixed storage. Suitable materials should be provided in the storage area to contain leaks.
Synthesis method
None yet
Purpose
None yet
