Isosorbide dinitrate

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:87-33-2

MDL number:MFCD00868238

EINECS number:None

RTECS number:None

BRN number:None

PubChem number:24895946

Physical property data

1. Properties: White crystalline powder. Odorless

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

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

4. Melting point (ºC): 70

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): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

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: Easily soluble in chloroform, acetone, slightly Soluble in ethanol, slightly soluble in water

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 44.69

2. Molar volume (cm³/mol): 142.9

3. Isotonic specific volume (90.2K): 402.1

4. Surface tension (dyne/cm): 62.6

5. Polarizability (10^-24cm³): 17.71

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 8

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 129

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 268

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 4

12. Uncertain number of atomic stereocenters: 0

13. Determine ��Number of stereocenters of chemical bonds: 0

14. Number of stereocenters of uncertain chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

1. Sorbitol solution is obtained by dehydration cyclization and esterification with nitric acid.

2. Preparation method:

In a reaction bottle equipped with a stirrer and a thermometer, add 50g of fuming nitric acid and 7.5g of concentrated sulfuric acid, cool to 10°C under stirring, and slowly Slowly add the liquid obtained by dissolving 10g of sorbitol (2) (solid) and 1mL of water with slight heat. Keep the temperature of the reaction solution at 10-15°C. After the addition is completed, keep the reaction warm for 2 hours. Pour the reactant into 7 times the amount of ice water while stirring, and stir thoroughly to crystallize. Filter with suction, wash with water until neutral, and dry to obtain crude product. Add the crude product to 1.5 times the amount of 95% ethanol, heat to dissolve, and decolorize with activated carbon and reflux for 30 minutes. Filter while hot, cool to below 10°C, filter the precipitated crystals with suction, wash with ethanol, and dry at low temperature to obtain isosorbide dinitrate (1) with a yield of 70%. ^[1]

Purpose

For the relief of acute angina attacks. Prevention and treatment of angina pectoris. Long-term treatment of coronary heart disease and myocardial infarction with persistent angina symptoms. Adjuvant treatment of chronic cor pulmonale and chronic congestive heart failure.