Xanthine Xanthine
Structural formula
| Business number | 01FV |
|---|---|
| Molecular formula | C5H4N4O2 |
| Molecular weight | 152.11 |
| label |
3,7-dihydro-1H-purine-2,6-dione, yellow urine ring, xanthine, 2,6-purine dioxide, Haishengtin, yellow flower color essence, 2,6-Dihydroxypurine, 2,6-Dioxopurine, 2,6-Dioxo-1,2,3,6-tetrahydropurine |
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.
