Xanthine Xanthine

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:69-89-6

MDL number:MFCD00078453

EINECS number:200-718-6

RTECS number:ZD7700000

BRN number:8733

PubChem number:24902122

Physical property data

1. Characteristics: White scaly or flaky crystals. 2. Density (g/mL, 25/4℃): Uncertain

3. Relative vapor density (g/mL, air=1): Uncertain

4. Melting point (ºC): 300

5. Boiling point (ºC, normal pressure): Uncertain

6. Boiling point (ºC, 5.2kPa): Uncertain

7. Refractive index : Uncertain

8. Flash point (ºC): Uncertain

9. Specific rotation (º): Uncertain

10. Autoignition point or Ignition temperature (ºC): Uncertain

11. Vapor pressure (kPa, 25ºC): Uncertain

12. Saturated vapor pressure (kPa, 60ºC): Uncertain

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13. Heat of combustion (KJ/mol): Uncertain

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain Determine

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Uncertain

17. The upper limit of explosion (%, V/V): Uncertain

18. Lower explosion limit (%, V/V): Uncertain

19. Solubility: This product is soluble in sodium hydroxide solution, ammonia and acidic solution, slightly soluble in water and ethanol , insoluble in organic solvents

Toxicological data

Acute toxicity: mouse oral LD: >3333 mg/kg; mouse intraperitoneal LD50: 500 mg/kg; tumorigenicity: rat subcutaneous injection of TDLo: 3600 mg/kg/18W-I; mouse implantation TDLo: 80 mg/kg; mutagenicity: changes in mouse lymphocytes in mammalian body wall cells test system: 262 umol/L;

Ecological data

None

Molecular structure data

1. Molar refractive index: 33.29

2. Molar volume (cm³/mol): 92.8

3.   Isotonic specific volume (90.2K): 276.2

4. Surface tension (dyne/cm): 78.2

5. Polarizability (10-24cm3): 13.20

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 26

6. Topological molecule polar surface area 86.9

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 217

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 kept sealed, cool and dry.

Synthesis method

It is obtained by reacting 4-amino-5-formamidocarbazide and formamide at 180-185℃.

Purpose

It is used in biochemical research and organic synthesis, and is an intermediate of the drug theobromine.