Theophylline Theophylline
Structural formula
| Business number | 019J |
|---|---|
| Molecular formula | C7H8N4O2 |
| Molecular weight | 180.16 |
| label |
1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione, 1,3-Dimethylxanthine, 2,6-Dihydroxy-1,3-dimethylpurine, 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione |
Numbering system
CAS number:58-55-9
MDL number:MFCD00079619
EINECS number:200-385-7
RTECS number:XH3850000
BRN number:13463
PubChem number:24277677
Physical property data
1. Characteristics: white crystal. Odorless. Bitter taste.
2. Density ( g/mL,25/4℃) ： Undetermined
3. Relative vapor density (g/mL,AIR=1): Undetermined
4. Melting point ( ºC): 270~274℃ (monohydrate)
5. Boiling point ( ºC,Normal pressure): Undetermined
6. Boiling point ( ºC,5.2kPa): Undetermined
7. Refractive Index: Undetermined
8. Flashpoint (ºC): Undetermined
9. Specific optical rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Not OK
11. Vapor pressure (kPa,25ºC): Undetermined
12. Saturation vapor pressure (kPa,60ºC): Undetermined
18. Lower explosion limit (%,V/V): Not OK
19. Solubility:1gProduct soluble in 120mlWater,80mlEthanol, about110mlChloroform, soluble in hot water and alkali hydroxide solution , ammonia, dilute hydrochloric acid and dilute nitric acid, slightly soluble in ether.
Toxicological data
None
Ecological data
None
Molecular structure data
1. Molar refractive index: 43.14
2. Molar Volume (m3/mol）：122.9
3. isotonic specific volume (90.2K):352.4
4. Surface Tension (dyne/cm):67.6
5. Polarizability（10<st1:chmetcnv tcsc="0" numbertype="1" negative= "Tru
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: 3
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: 4
6. Topological molecule polar surface area 69.3
7. Number of heavy atoms: 13
8. Surface charge: 0
9. Complexity: 267
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
None
Storage method
This product should be sealed and stored in a cool, dry place away from light.
Synthesis method
None
Purpose
Biochemical research.
>122.9
3. isotonic specific volume (90.2K):352.4
4. Surface Tension (dyne/cm):67.6
5. Polarizability（10<st1:chmetcnv tcsc="0" numbertype="1" negative= "Tru
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: 3
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: 4
6. Topological molecule polar surface area 69.3
7. Number of heavy atoms: 13
8. Surface charge: 0
9. Complexity: 267
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
None
Storage method
This product should be sealed and stored in a cool, dry place away from light.
Synthesis method
None
Purpose
Biochemical research.
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