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:68-94-0

MDL number:MFCD00005725

EINECS number:200-697-3

RTECS number:UP0791000

BRN number:5811

PubChem number:24895850

Physical property data

1. Character:Needle crystal

2. Density (g/mL,25/4℃): Unsure

3. Relative vapor density (g/mL,AIR=1): Unsure

4. Melting point (oC):>360

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

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

7. Refractive index:Not sure

8. Flash point (oC): Unsure

9. Specific optical rotation (o): Unsure

10. Autoignition point or ignition temperature (oC): Unsure

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

12. saturated vapor Pressure (kPa,60oC ): Unsure

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

14. Critical temperature (oC): Unsure

15. Critical pressure (KPa): Unsure

16. Oil and water (octanol/Log value of water) partition coefficient: Uncertain

17. Explosion limit ( %,V/V): Unsure

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

19. Solubility:Almost insoluble in water0.078/100m1(19℃)1.4g/100ml(100℃) . Soluble in dilute acids and alkalis, such as 0.5mol/LSulfuric acid or10mol /LSodium hydroxide

Toxicological data

Acute toxicity: mouse abdominal D50: 750 mg/kg;
Reproduction: mouse abdominal cavityTDLo：600 mg/kgSEX/DURATION : female 13 day(s) after conception;
Mouse abdominal cavityTDLo：1 gm/kgSEX/DURATION : female 13 day(s) after conception;

Ecological data

None

Molecular structure data

None

Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 8

6. Topological molecule polar surface area 70.1

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 190

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

Together with xanthine, it is widely present in animals and plants. The inosinic acid of its nucleotide is the precursor of the purine nucleotide of nucleic acid. It is also the parent body of caffeine. Hypoxanthine can be produced through the action of adenine deaminase or nitrite.Purine deamination can also result in the phosphorolysis of inosine through nucleoside phosphorylase.

Storage method

This product should be kept sealed, cool and dry.

Synthesis method

Ethyl cyanoacetate, sodium ethoxide, and thiourea The combination reaction gives 2- Thiol-4-Amino -6-Hydroxypyrimidine , and then undergo nitrosation, reduction, elimination, and cyclization to obtain 6-Hydroxypurine.

Purpose

Anti-malignant tumor drugs6-Intermediate of mercaptopurine.

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