Diatrizoic acid

Structural formula

Business number	039E
Molecular formula	C11H9I3N2O4
Molecular weight	613.91
label	Heterocyclic compounds

• 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:117-96-4

MDL number:MFCD00069960

EINECS number:204-223-6

RTECS number:DG5950000

BRN number:None

PubChem number:MFCD00069960

Physical property data

1. Characteristics: Colorless powder.

2. Density (g/mL,20℃） : Undetermined

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

4. Melting point (ºC): >300

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

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index: Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

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

11. Vapor pressure (mmHg, ºC): Undetermined

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of the partition coefficient for water: undetermined

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

Molar volume (m³/mol):234.3

3、 Isotonic specific volume (90.2K) ：703.7

4, Surface Tension (dyne/cm):81.3

5、 Polarizability (10^-24cm³):39.82

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.8

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 6

6. Topological molecule polar surface area 95.5

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 391

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

It is derived from 3,5- diaminobenzoic acid through iodination and acetylation.

Purpose

Diagnostic medication. It is formulated into diatrizoate sodium and diatrizoate meglumine injection, which is used for angiography of the urinary system, cardiovascular, cerebrovascular and peripheral blood vessels.

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Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.8

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 6

6. Topological molecule polar surface area 95.5

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 391

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

It is derived from 3,5- diaminobenzoic acid through iodination and acetylation.

Purpose

Diagnostic medication. It is formulated into diatrizoate sodium and diatrizoate meglumine injection, which is used for angiography of the urinary system, cardiovascular, cerebrovascular and peripheral blood vessels.