pregnenolone

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Pregnenolone structural formula

Structural formula

Business number 03WQ
Molecular formula C21H32O2
Molecular weight 316.48
label

3-hydroxy-5-pregnenone,

5-Pregnene-3β-ol-20-one,

3β-hydroxypregnant-5-en-20-one,

3β-Hydroxy-5-pregnen-20-one

Numbering system

CAS number:145-13-1

MDL number:MFCD00003628

EINECS number:205-647-4

RTECS number:TU5560700

BRN number:None

PubChem number:24899008

Physical property data

1. Physical property data:


1. Character:White crystalline powder

2. Melting point (ºC): 188-190ºC


3. Specific rotation (º):28.5 º
4. Dissolve Sex: Insoluble in water.

Toxicological data


2. Toxicological data:


1, Acute toxicity: Mouse abdominal cavityLD: >200 mg/kg.

Ecological data

3. Ecological data:


Usually for Water is not hazardous and materials should not be discharged into the surrounding environment without government permission.

Molecular structure data

None

Compute chemical data

4. Calculated chemical data:


1. Hydrophobic parameters Calculate reference value (XlogP):4.2


2. Hydrogen Bonding Number of donors: 1


3. Hydrogen Bonding Number of receptors: 2


4. Rotatable Number of chemical bonds: 1


5. Topological molecules Polar surface area (TPSA):37.3


6. Heavy atoms Quantity: 23


7. Surface charge :0


8. Complexity:550


9. Isotope atomic number:0


10. Determine the number of atomic stereocenters:7


11. Uncertain number of atomic stereocenters:0


12. Determine the number of stereocenters of chemical bonds:0


13. Uncertain number of chemical bond stereocenters:0


14. Number of covalent bond units: 1

Properties and stability

Stable under normal temperature and pressure.

Storage method

Seal and store in a dry and cool place.

Synthesis method

Heat gestadienolone acetate, ethanol, and reed nickel together, 50Turn left and right to dissolve everything, then vacuum and pass in hydrogen, repeat 3 After several times, pass hydrogen under stirring, and then add hydrogen to 34-36reaction3.5 h. Leave to stand, vent the hydrogen gas through nitrogen, and filter out the catalyst. Concentrate the filtrate to recover most of the ethanol and precipitate crystals. Put the crystals into a hydrolysis pot and evaporate the ethanol under reduced pressure. After cooling, add methanol and heat to reflux to dissolve all. Add 50% potassium carbonate aqueous solution and reflux 1.5h, concentrate under reduced pressure to recover methanol, and cool to 5The following, filter Take the crystals, wash them with warm water until they are neutral, and dry them. Then dissolve it in 10 times of ethanol, add activated carbon to decolorize, and recrystallize 1 times to obtain pregnenolone.

Purpose

1.For biochemical research. Intermediate of hormone drug progesterone.


2.For the synthesis of steroid drug intermediates and steroid drugs.

3.Used as an intermediate for pharmaceutical progesterone.

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Synthesis method

Heat gestadienolone acetate, ethanol, and reed nickel together, 50Turn left and right to dissolve everything, then vacuum and pass in hydrogen, repeat 3 After several times, pass hydrogen under stirring, and then add hydrogen to 34-36reaction3.5 h. Leave to stand, vent the hydrogen gas through nitrogen, and filter out the catalyst. Concentrate the filtrate to recover most of the ethanol and precipitate crystals. Put the crystals into a hydrolysis pot and evaporate the ethanol under reduced pressure. After cooling, add methanol and heat to reflux to dissolve all. Add 50% potassium carbonate aqueous solution and reflux 1.5h, concentrate under reduced pressure to recover methanol, and cool to 5The following, filter Take the crystals, wash them with warm water until they are neutral, and dry them. Then dissolve it in 10 times of ethanol, add activated carbon to decolorize, and recrystallize 1 times to obtain pregnenolone.

Purpose

1.For biochemical research. Intermediate of hormone drug progesterone.


2.For the synthesis of steroid drug intermediates and steroid drugs.

3.Used as an intermediate for pharmaceutical progesterone.

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