7-(β-Hydroxyethyl)theophylline
Structural formula
| Business number | 05CF |
|---|---|
| Molecular formula | C9H12N4O3 |
| Molecular weight | 224.22 |
| label |
1,3-Dimethyl-7-(2-hydroxyethyl)xanthine |
Numbering system
CAS number:519-37-9
MDL number:MFCD00055055
EINECS number:208-269-8
RTECS number:XH5850000
BRN number:None
PubChem ID:None
Physical property data
1. Character: white solid
2. Density (g/ cm3,25/4): Undetermined
3. Relative vapor density (g/cm3 ,air=1): Undetermined
4. Melting point (ºC):163
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. Saturated 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:Easily soluble in water and ethanol
Toxicological data
1. Acute toxicity: Rat oral LD50: 710mg/kg, liver and other changes;
Rat subcutaneouslyLD50: 176mg/kg, no details except lethal dose;
Rat intravenous LD50: 486mg /kg, no details except lethal dose;
Orally administered to miceLD: 400mg/kg, no details except lethal dose;
Mouse transperitonealLD50: 400mg/kg, no details except lethal dose;
Mouse subcutaneouslyLD50: 400 mg/kg, Behavior–Convulsion or epilepsy, affecting the lungs, chest, or breathing–Respiratory irritation, skin and appendages–Sweating;
Mouse intravenouslyLD50: 344mg/kg, no details except lethal dose;
2 , Reproductive toxicity: ratsDOSETransperitoneally TDLo: 90 days before female mating: 90gm/ kgSEX/DURATION, affecting the maternal uterus, cervix, and vagina.
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:56.02
2. Molar volume (m3/mol):147.7
3. Isotonic specific volume (90.2K):416.3
4. Surface tension (dyne/cm):63.1
5. Polarizability（10-24cm3 ): 22.21
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: 2
5. Number of tautomers: none
6. Topological molecule polar surface area 78.7
7. Number of heavy atoms: 16
8. Surface charge: 0
9. Complexity: 322
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, Will not decompose, avoid contact with oxides
Storage method
Stored in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.
Synthesis method
None
Purpose
Intermediates of polyester
