Xanthine Xanthine

xanthine structural formula

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.

This article is from the Internet, does not represent the position of Toluene diisocyanate reproduced please specify the source.https://www.allhdi.com/archives/39256

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