2,4-dihydroxypteridine structural formula

2,4-dihydroxypteridine structural formula

Structural formula

Business number 0538
Molecular formula C6H4N4O2
Molecular weight 164.12

anhydrous theophylline,


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 volumem3/mol): 93.3

3 Isotonic specific volume90.2K):317.7

4 Surface tension3.0 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


None yet


BDMAEE:Bis (2-Dimethylaminoethyl) Ether

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