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
• 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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