Dehydrocholic acid Dehydrocholic 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:81-23-2

MDL number:MFCD00066410

EINECS number:201-335-7

RTECS number:FZ2300000

BRN number:3226734

PubChem ID:None

Physical property data

1. Properties: White crystalline powder, odorless, bitter

2. Density (g/mL, 25/4℃): Uncertain

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

4. Melting point (ºC): 237℃

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

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

7. Refractive index: Uncertain

8. Flash point (ºC): Uncertain

9. Specific rotation (º): Uncertain

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

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

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

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

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Oil-water (octanol/water) partition coefficient relationship Value: Uncertain

17. Explosion upper limit (%, V/V): Uncertain

18. Explosion lower limit (%, V/V): Uncertain

19. Solubility: at 15°C, water 0.18, alcohol 3.3, ether 0.46, chloroform 9.04, benzene 1.04, acetone 7.76, ethyl acetate 7.4, glacial acetic acid 7.42

Toxicological data

1. Acute toxicity

Rat caliber LD50: 4mg/kg; rat intravenous LD50: 750mg/kg;

Rat muscle LD50: 1500mg/kg;

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Mouse caliber LD50: 3100mg/kg; mouse subcutaneous LD50: 1620mg/kg;

Mouse intravenous LD50: 1492mg/kg;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 106.86

2. Molar volume (cm³/mol): 343.3

3. Isotonic specific volume (90.2K ): 891.5

4. Surface tension (dyne/cm): 45.4

5. Polarizability (10^-24cm³): 42.36

Compute chemical data

1. HydrophobicReference value for X log calculation (XlogP): 2.6

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 5

4 , Number of rotatable chemical bonds: 4

5. Topological molecular polar surface area (TPSA): 88.5

6. Number of heavy atoms: 29

7. Surface Charge: 0

8, Complexity: 756

9, Number of isotope atoms: 0

10, Determine the number of atomic stereocenters: 8

11. The number of uncertain atomic stereocenters: 0

12. The number of determined chemical bond stereocenters: 0

13. The number of uncertain chemical bond stereocenters: 0

14. Number of covalent bond units: 1

Properties and stability

1. This product is a synthetic derivative of cholic acid, which has choleretic effects and promotes bile secretion. It has a rapid onset of action, maximum effect is achieved within 20 to 30 minutes of intravenous injection, and the maintenance time is short.

Storage method

This product should be stored in a sealed, cool, dry place away from light.

Synthesis method

Heat and boil the bile paste containing taurocholic acid and glycocholic acid with sodium hydroxide solution. After hydrolysis for 16 hours, acidify to pH 3. Filter out the gray-brown lumps, boil them in hot water for 10 minutes, cool, filter, and wash with water. , drained, and dried at 60-70°C to obtain cholic acid. Put cholic acid into acetic acid and sodium acetate solution, add chlorine gas at 10-20°C until all the white solids precipitate, wash with a large amount of distilled water, filter and dry to obtain crude dehydrocholic acid, which is refined with ethanol to obtain the finished product.

Purpose

1. Used for biochemical research. This product is a bile acid substance and is used for gallbladder and bile duct dysfunction; condensation syndrome after cholecystectomy; chronic cholecystitis; cholelithiasis and chronic hepatitis.

2.Choletrophin.