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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:56-05-3

MDL number:MFCD00006090

EINECS number:200-253-9

RTECS number:UV6260485

BRN number:118454

PubChem number:24846101

Physical property data

1. Properties: white crystal, industrial product is light yellow solid.

2. Density (g/mL, 25/4?): Undetermined

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

4. Melting point (ºC): 223~225

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

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

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined Determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit ( %, V/V): Undetermined

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

19. Solubility: Insoluble in water, soluble in acetone, Dichloroethane and hot toluene.

Toxicological data

1. Acute toxicity: Rat oral LDLo: 1500mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 36.46

2. Molar volume (cm³/mol): 102.0

3. Isotonic specific volume (90.2K ): 293.1

4. Surface tension (dyne/cm): 68.0

5. Polarizability (10^-24cm³): 14.45

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.8

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecular polar surface area (TPSA): 51.8

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 89.8

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 Number: 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.

Synthesis method

Add 2-amino-4,6-dihydroxypyrimidine, phosphorus oxychloride and dichloroethane to the reaction kettle. After heating to 80ºC, add the triethylamine and dichloroethane solution dropwise to the reaction solution. The dropping time For more than 1 hour, reflux the mixture at 80~84ºC for 2 hours, add water to dissolve, filter, wash and dry to obtain the finished product.

Purpose

Mainly used for the preparation of intermediates of 2-amino-4,6-dimethoxypyrimidine and 2-amino-4-methoxy-6-chloro-pyrimidine.

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