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 down to 50-60℃,

Adjust pH=10 with 10% sodium hydroxide solution, bring it down 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 down 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.