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:52-01-7

MDL number:MFCD00082250

EINECS number:200-133-6

RTECS number:TU4725000

BRN number:None

PubChem number:24277736

Physical property data

1. Properties: White or off-white fine crystalline powder with a slight mercaptan odor and a slightly bitter taste.

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

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

4. Melting point (ºC): 202～208

5. Boiling point (ºC, normal pressure): 182～184

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

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): -37

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

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

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

14. Critical temperature (ºC): Undetermined

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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, benzene, Ethyl acetate, soluble in ethanol, insoluble in water.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 112.68

2. Molar volume (cm³/mol): 335.7

3. Isotonic specific volume (90.2K ): 896.8

4. Surface tension (dyne/cm): 50.8

5. Polarizability (10-24cm3): 44.67

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.9

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 10

6. Topological molecular polar surface area (TPSA): 60.4

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7. Number of heavy atoms�: 29

8. Surface charge: 0

9. Complexity: 818

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 7

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 yet

Storage method

None yet

Synthesis method

It can be synthesized from ethinyl androdiol through Grignard reaction, carboxylation, salt formation, hydrogenation, lactonization, oxidation, elimination, addition and other steps.

Purpose

It is a diuretic and has anti-aldosterone effect. It is used to treat liver disease and nephrotic edema related to excessive aldosterol. Preparations include tablets and capsules.

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