Structural formula
| Business number | 0538 |
|---|---|
| Molecular formula | C6H4N4O2 |
| Molecular weight | 164.12 |
| label |
anhydrous theophylline, Lumazine |
Numbering system
CAS number:487-21-8
MDL number:MFCD00066250
EINECS number:207-652-7
RTECS number:UO3416000
BRN number:157503
PubChem number:24896337
Physical property data
1. Character: yellow
2. Density (g/ m3,25/4℃): Undetermined
3. Relative vapor density (g/cm3,AIR=1): Undetermined
4. Melting point (ºC):300
5. Boiling point (ºC,Normal pressure): Undetermined
6. Boiling point (ºC,5.2kPa): 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/Log value of water) partition coefficient: Undetermined
17. Explosion limit (%,V/V): Undetermined
18. Lower explosion limit (%,V/V): Undetermined
19. Solubility: soluble in water
Toxicological data
Acute toxicity: Rat intraperitoneal LD50: >400mg/kg, No details other than lethal dose;
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:40.22
2、 Molar volume（m3/mol): 93.3
3、 Isotonic specific volume（90.2K）：317.7
4、 Surface tension（3.0 dyne/cm SPAN>):134.4
5、 Polarizability(0.5 10-24cm3):15.94
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): -1
2. Number of hydrogen bond donors: 2
3. Number of hydrogen bond acceptors: 4
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: 12
6. Topological molecular polar surface area 84
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 230
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
Save sealed and placed in a ventilated, dry environment
Synthesis method
None yet
Purpose
None yet
