Digitoxin Digitoxin

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:71-63-6

MDL number:MFCD00003686

EINECS number:200-760-5

RTECS number:IH2275000

BRN number:76678

PubChem number:24893976

Physical property data

1. Properties: Digitoxin is a white or light yellow crystalline powder

2. Density (g/mL, 25/4℃): Uncertain

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

4. Melting point (ºC): 256～257ºC

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

6. Boiling point (ºC, 5.2 kPa): Uncertain

7. Refractive index: 17 ° (C=2, CHCl3)

8 . Flash point (ºC): Uncertain

9. Specific rotation (º): +4.8°, c=1.2, dioxane

10. Autoignition point or ignition Temperature (ºC): Uncertain

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

12. Saturated vapor pressure (kPa, 60 ºC): Uncertain

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

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain Determine

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Uncertain

17. The upper limit of explosion (%, V/V): Uncertain

18. Lower explosion limit (%, V/V): Uncertain

19. Solubility: Soluble in acid, chloroform, acetone and pyridine, slightly soluble in water and petroleum ether. Odorless, bitter taste.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 194.87

2. Molar volume (cm³/mol): 574.5

3. Isotonic specific volume (90.2K ): 1607.5

4. Surface tension (dyne/cm): 61.2

5. Polarizability (10-24cm3):77.25

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.3

2. Number of hydrogen bond donors: 5

3. Number of hydrogen bond acceptors: 13

4. Number of rotatable chemical bonds: 7

5. Topological molecular polar surface area (TPSA): 183

6. Number of heavy atoms: 54

7. Surface charge: 0

8. Complexity: 1410

9. Number of isotope atoms: 0

10. Determine the number of atomic stereocenters : 20

11. Uncertain number of atomic stereocenters: 0

12. Determined number of chemical bond stereocenters: 0

13. Uncertain chemical bond formation Number of structural centers: 0

14. Number of covalent bond units: 1

Properties and stability

The crystals obtained from the aqueous solution of ethanol often contain half or one crystal water or one molecule of ethanol, which can be converted into anhydrous matter when heated to 118°C in a vacuum.

Storage method

Brown glass bottle with light-sealed packaging. Store in low temperature and dry place.

Synthesis method

1. Usually extracted from digitalis leaves. The process route is as follows:

Remove impurities from digitalis leaves, dry and crush H2O28~35℃

Fermentation and filtration

Leaf powder is extracted with 70% ethanol, filtered, and the filtrate is concentrated and removed. 4～6h

Chloroform extraction and separation. Wash the chloroform extract with water and 5% NaOH. Wash with water.

Concentrate the viscous substance by hot-melting it with acetone, cooling it and letting it stand at 0～5℃ for filtration

Crude column chromatography purified product

Purpose

1. It can strengthen myocardial contractility, slow down heart rate and inhibit conduction. Suitable for long-term use in patients with chronic cardiac insufficiency.