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
• 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

p>

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.

extended-reading:https://www.bdmaee.net/pc-cat-td33-catalyst-triethylenediamine/
extended-reading:https://www.newtopchem.com/archives/1837
extended-reading:https://www.cyclohexylamine.net/pentamethyldiethylenetriamine-pc-5-hard-foam-catalyst/
extended-reading:https://www.bdmaee.net/bis-acetoxy-dibutyl-stannane/
extended-reading:https://www.bdmaee.net/jeffcat-dmea-catalyst-cas107-15-3-/
extended-reading:https://www.newtopchem.com/archives/571
extended-reading:https://www.newtopchem.com/archives/44830
extended-reading:https://www.newtopchem.com/archives/44233
extended-reading:https://www.newtopchem.com/archives/40275
extended-reading:https://www.bdmaee.net/2114-2/