imidazole-4,5-dicarboxylic acid

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:570-22-9

mdl number:mfcd00005200

einecs number:209-327-5

rtecs number:ni4760000

brn number:147774

pubchem number:24880377

physical property data

1. physical property data

1. characteristics: white crystalline powder

2. span>melting point (℃)：280℃ (decomposed into imidazole and carbon dioxide)

3. span>solubility:soluble in ammonia or alkali solution, insoluble in water, ethanol, ether.

toxicological data

none

ecological data

none

molecular structure data

5. molecular property data:

1. molar refractive index: 32.63

2. molar volume (m³/mol）：86.0

3. isotonic specific volume (90.2k):285.2

4. surface tension (dyne/cm):120.8

5. polarizability(10^-24cm³): 12.93

compute chemical data

1. reference value for calculation of hydrophobic parameters (xlogp): -0.2

2. number of hydrogen bond donors: 3

3. number of hydrogen bond acceptors: 5

4. number of rotatable chemical bonds: 2

5. number of tautomers: 3

6. topological molecule polar surface area 103

7. number of heavy atoms: 11

8. surface charge: 0

9. complexity: 193

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

none

synthesis method

1. production method brief description:

obtained from o-phenylenediamine through cyclization and ring opening. add o-phenylenediamine to formic acid

, stir and heat, and keep 2h at 95-98℃. cool n to 50-60℃,

adjust ph=10 with 10% sodium hydroxide solution, bring it n to room temperature, and wait

filter, wash with water and dry to obtain benzimidazole. while stirring, add benzimid

put azole into concentrated acid, raise the temperature to 100℃, slowly add hydrogen peroxide dropwise,

after the addition, stir the reaction at 140-150℃ for 1h, and then cool n to 40 span>℃, add

dilute with water, precipitate crystals, filter, wash with water, and dry to obtain 4,5-carboxylic acid

chiimidazole.

purpose

2. use: used in the production of imidazole.