theophylline theophylline

structural formula

• numbering system
• physical property data
• toxicological data
• ecological data
• molecular structure data
• computing chemical data
• more
  • properties and stability
  • storage method
  • synthesis method
  • purpose

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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