Diatrizoic acid
Structural formula
| Business number | 039E |
|---|---|
| Molecular formula | C11H9I3N2O4 |
| Molecular weight | 613.91 |
| label |
Heterocyclic compounds |
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.
