CAS No.145-13-1,Pregnenolone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	145-13-1
Name:	Pregnenolone
Article Data:	123
Cas Database

Formula:	C₂₁H₃₂O₂
Molecular Weight:	316.484
Synonyms:	3-beta-Hydroxypregn-5-en-20-one;3beta-Hydroxy-Delta5-pregnen-20-one;3beta-Hydroxy-5-pregnene-20-one;Delta5-Pregnen-3beta-ol-20-one;Pregn-5-ene-3beta-ol-20-one;Pregnenolone:Pregna-5-ene-3beta-ol-20-one;Arthenolone;
EINECS:	205-647-4
Density:	1.09 g/cm³
Melting Point:	188-190 °C
Boiling Point:	443.3 °C at 760 mmHg
Flash Point:	188.9 °C
Solubility:	Insoluble in water
Appearance:	white to off-white powder
Safety:	22-24/25
PSA:	37.30000
LogP:	4.51530

Related products

Synthetic route

: 1778-02-5
Pregnenolone acetate

: 145-13-1
Pregnenolone

Conditions

Conditions	Yield
With methanol; sodium In tetrahydrofuran at 20℃; for 4h; Inert atmosphere;	100%
With potassium hydroxide; water In methanol at 30℃; for 2h;	97%
With potassium hydroxide In water; tert-butyl alcohol at 30℃; for 12h;	96%

: 2722-98-7
3β-Hydroxy-5-pregnen-20-one 1,2-Ethanediyl Dithioacetal

: 145-13-1
Pregnenolone

Conditions

Conditions	Yield
With (1,1',1''-[nitrilotri(4,1-phenylene)]tri(ethan-1-one)); lithium perchlorate; silica gel; sodium hydrogencarbonate In dichloromethane; water; acetonitrile for 2h; electrolysis;	100%

: (3β)-3-(sulfooxy)pregn-5-en-20-one sodium salt

: 145-13-1
Pregnenolone

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In 1,4-dioxane at 20℃; Hydrolysis;	97%

: 58701-45-4
3β-t-butyldimethylsilyloxy-pregn-5-en-20-one

: 145-13-1
Pregnenolone

Conditions

Conditions	Yield
With chloro-methylsulfanyl-methane; water; potassium iodide In 1,4-dioxane at 50℃; for 3.3h;	97%
Multi-step reaction with 5 steps 1.1: n-butyllithium / hexane; tetrahydrofuran / 2.17 h / -78 - -20 °C / Inert atmosphere 1.2: Cooling; Inert atmosphere 2.1: mercury(II) oxide; water; mercury dichloride / acetonitrile / 2.5 h / Reflux 3.1: tetrahydrofuran; diethyl ether / 1.5 h / Cooling 4.1: hydrogenchloride / dichloromethane; methanol; water / 0.25 h 5.1: human P450 11A1; yeast alcohol dehydrogenase; oxygen-18 / aq. phosphate buffer / 37 °C / Microbiological reaction View Scheme

Yield

With chloro-methylsulfanyl-methane; water; potassium iodide In 1,4-dioxane at 50℃; for 3.3h;

97%

Multi-step reaction with 5 steps
1.1: n-butyllithium / hexane; tetrahydrofuran / 2.17 h / -78 - -20 °C / Inert atmosphere
1.2: Cooling; Inert atmosphere
2.1: mercury(II) oxide; water; mercury dichloride / acetonitrile / 2.5 h / Reflux
3.1: tetrahydrofuran; diethyl ether / 1.5 h / Cooling
4.1: hydrogenchloride / dichloromethane; methanol; water / 0.25 h
5.1: human P450 11A1; yeast alcohol dehydrogenase; oxygen-18 / aq. phosphate buffer / 37 °C / Microbiological reaction
View Scheme

: 979-02-2
16-dehydropregnenolone acetate

: 145-13-1
Pregnenolone

Conditions

Conditions	Yield
Stage #1: 16-dehydropregnenolone acetate With hydrogen at 0 - 25℃; for 1h; Stage #2: With potassium hydroxide for 2h; Reflux;	92.8%
Multi-step reaction with 2 steps 1: 98 percent / H2 / Pd/C / ethyl acetate / 12 h / 30 °C / 2327.23 Torr 2: 97 percent / potassium hydroxide; H2O / methanol / 2 h / 30 °C View Scheme
Multi-step reaction with 2 steps 1: 97 percent / H2 / Pd/C / 15 h / 30 °C / 2327.17 Torr 2: 96 percent / KOH / 2-methyl-propan-2-ol; H2O / 16 h / 30 °C View Scheme

: 18843-28-2
3β-formyloxypregn-5-en-20-one

: 145-13-1
Pregnenolone

Conditions

Conditions	Yield
With lipase from Candida cylindracea; octanol In various solvent(s) at 37℃; for 144h;	90%
With bis(tri-n-butyltin)oxide In benzene at 80℃; for 1.5h;	90%

: Acetic acid (3S,8S,9S,10R,13S,14S,17S)-17-((R)-1-hydroxy-1,5-dimethyl-3-oxo-hexyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl ester

: 145-13-1
Pregnenolone

Conditions

Conditions	Yield
With bis(tri-n-butyltin)oxide In toluene at 110℃; for 0.5h;	90%

: Pregnenolone hemisuccinate methyl ester

: 145-13-1
Pregnenolone

Conditions

Conditions	Yield
With bis(tri-n-butyltin)oxide In toluene at 110℃; for 17h;	85%

: 16α,17α-cyclobutenopregnenolone acetate

: 145-13-1
Pregnenolone

Conditions

Conditions	Yield
With sodium hydroxide; dihydrogen peroxide In methanol at 5℃; for 24h; other reagent: lithium, NH3(liquid);	78%

: 136634-01-0
(20R)-3β,20,26-trihydroxy-27-norcholest-5-en-22-one

: 145-13-1
Pregnenolone

Conditions

Conditions	Yield
Stage #1: (20R)-3β,20,26-trihydroxy-27-norcholest-5-en-22-one With hydrazine hydrate In 2,2'-[1,2-ethanediylbis(oxy)]bisethanol at 165 - 195℃; for 2.5h; Stage #2: With sodium periodate; sulfuric acid In ethanol for 0.0833333h;	37%

Raw Materials

7726-95-6

53-43-0

465-54-3

17640-03-8

123-91-1

546-67-8

57-83-0

512-04-9

Downstream Products

128-23-4

566-78-9

387-79-1

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Chemistry

Molecule structure of Pregnenolone (CAS NO.145-13-1):

IUPAC Name: 1-[(3S,8S,9S,10R,13S,14S,17S)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Molecular Weight: 316.47758 g/mol
Molecular Formula: C₂₁H₃₂O₂
Density: 1.09 g/cm³
Melting Point: 188-190 °C
Boiling Point: 443.3 °C at 760 mmHg
Flash Point: 188.9 °C
Index of Refraction: 1.549
Molar Refractivity: 92.35 cm³
Molar Volume: 290 cm³
Polarizability: 36.61×10^-24 cm³
Surface Tension: 42.7 dyne/cm
Enthalpy of Vaporization: 80.89 kJ/mol
Vapour Pressure: 1.02E-09 mmHg at 25 °C
XLogP3: 4.2
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 1
Tautomer Count: 3
Exact Mass: 316.24023
MonoIsotopic Mass: 316.24023
Topological Polar Surface Area: 37.3
Heavy Atom Count: 23
Canonical SMILES: CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Isomeric SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O))C
InChI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
InChIKey: ORNBQBCIOKFOEO-QGVNFLHTSA-N
EINECS: 205-647-4
Product Categories: Steroids; Steroids & Hormones - 13C & 2H; Biochemistry; Hydroxyketosteroids; Steroids (Others)

Uses

Pregnenolone (CAS NO.145-13-1) is used for biochemical research. It is also used as steroid pharmaceutical intermediates and synthesis of steroid drugs.

Production

Pregnenolone is made by cholesterol. This conversion involves hydroxylation at the side-chain at C20 and C22 positions, with cleavage of the side-chain. The enzyme performing this task is cytochrome P450scc, located in the mitochondria, and controlled by pituitary tropic hormones, such as ACTH, FSH, LH.

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD	intraperitoneal	> 200mg/kg (200mg/kg)		Journal of Medicinal Chemistry. Vol. 11, Pg. 117, 1968.

Safety Profile

Safety Statements: 22-24/25
S22:Do not breathe dust.
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
RTECS: TU5560700

Specification

Pregnenolone (CAS NO.145-13-1) is also named as 3-beta-Hydroxypregn-5-en-20-one ; 3beta-Hydroxypregn-5-en-20-one ; 5-Pregnen-3-beta-ol-20-one ; 5-Pregnen-3beta-ol-20-one ; Arthenolone ; Bina-Skin ; Enelone ; NSC 1616 ; Natolone ; Pregn-5-en-20-one, 3-hydroxy-, (3-beta)- ; Pregnenolona ; Pregnenolona [INN-Spanish] ; Pregnenolonum ; Pregnenolonum [INN-Latin] ; Pregnetan ; Pregneton ; Pregnolon ; Prenolon ; Regnosone ; Skinostelon ; UNII-73R90F7MQ8 ; delta5-Pregnenolone . Pregnenolone (CAS NO.145-13-1) is white to off-white powder. It is insoluble in water. Its esterified version, pregnenolone sulfate, is water-soluble.