Pharmakon1600-01500838

Base Information

• Chemical Name: Pharmakon1600-01500838
• CAS No.: 67-97-0
• Molecular Formula: C27H44O
• Molecular Weight: 384.646
• Hs Code.: 29362990
• NSC Number: 757799
• Mol file: 67-97-0.mol

Synonyms:SR-05000001559;BSPBio_002408;SCHEMBL267918;HMS2092M12;Pharmakon1600-01500838;CCG-38845;NSC757799;NSC-757799;SBI-0052082.P002;AB00052595_02;SR-05000001559-1;SR-05000001559-2;SR-05000001559-3;SR-05000001559-4

Chemical Property of Pharmakon1600-01500838

Chemical Property:

• Appearance/Colour: Crystalline
• Vapor Pressure: 6.16E-12mmHg at 25°C
• Melting Point: 83-86 °C(lit.)
• Refractive Index: 1.523
• Boiling Point: 496.4 °C at 760 mmHg
• PKA: 14.74±0.20(Predicted)
• Flash Point: 214.2 °C
• PSA: 20.23000
• Density: 0.96 g/cm³
• LogP: 7.61900
• Storage Temp.: 2-8°C
• Sensitive.: Air & Light Sensitive
• Solubility.: Practically insoluble in water, freely soluble in ethanol (96 per cent), soluble in trimethylpentane and in fatty oils. It is sensitive to air, heat and light. Solutions in solvents without an antioxidant are unstable and are to be used immediately. A reversible isomerisation to pre-cholecalciferol takes place in solution, depending on temperature and time. The activity is due to both compounds.
• Water Solubility.: <0.1 g/L (20℃)
• XLogP3: 7.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 384.339216023
• Heavy Atom Count: 28
• Complexity: 610

Purity/Quality:

99%min ^*data from raw suppliers

Vitamin D3 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T+,T
• Hazard Codes: T+,T,Xn,F
• Statements: 24/25-26-48/25-23/24/25-20-11-48
• Safety Statements: 28-36/37-45-28A-36/37/39-16-7

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
• Isomeric SMILES: CC(C)CCCC(C)C1CCC\2C1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
• Definition and FDA-Approved Indications: Cholecalciferol, also known as vitamin D3, is a dietary supplement prescribed for individuals with vitamin D insufficiency or deficiency. It is FDA-approved for use as a dietary supplement.
• Mechanism of Action: Cholecalciferol is inactive until converted into 25-hydroxyvitamin D3 (25(OH)D3) in the liver by the enzyme 25-hydroxylase.
• Synthesis and Metabolism: Cholecalciferol can be endogenously synthesized in the skin through exposure to ultraviolet B radiation or acquired from the diet or supplements. It undergoes a two-step activation process in the liver and kidneys to become biologically active as calcitriol.
• Physiological Significance: Cholecalciferol, being the major form of vitamin D in nature, plays crucial roles in skeletal and extraskeletal functions. It is involved in various diseases due to its physiological actions.
• Prevalence of Deficiency and Treatment: Vitamin D deficiency is significantly prevalent worldwide. Cholecalciferol, along with ergocalciferol and calcifediol, is used for the treatment of vitamin D insufficiency or deficiency.
• Comparison with Ergocalciferol (Vitamin D2): Cholecalciferol (D3) is distinguished from ergocalciferol (D2), with cholecalciferol being the form primarily found in animals. While both forms can be obtained through diet, cholecalciferol is considered the predominant form of vitamin D in nature.

Technology Process of Pharmakon1600-01500838

There total 141 articles about Pharmakon1600-01500838 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 74.0%

7-dehydrocholesterol (434-16-2) → vitamin D3 (67-97-0)

Guidance literature:

With 2,6-di-tert-butyl-4-methyl-phenol; sodium hydroxide; 5-(3-pyridyl)-2,2’-bithiophene; In ethanol; at 80 - 85 ℃; for 3.5h; Temperature; Solvent; Reagent/catalyst; Irradiation;

Reference yield: 19.2%

2-[(1R,3aS,7aR)-1-((R)-1,5-Dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-1-((1R,5R)-2-methylene-bicyclo[3.1.0]hex-1-yl)-ethanol (98854-76-3) → vitamin D3 (67-97-0) + 5,6-trans-vitamin D3 (67-97-0,7489-19-2,57651-82-8,57651-83-9,98744-46-8,98818-17-8,22350-41-0)

Guidance literature:

With toluene-4-sulfonic acid; In 1,4-dioxane; water; at 55 ℃; for 0.166667h;

Reference yield: 19.2%

2-[(1R,3aS,7aR)-1-((R)-1,5-Dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-1-((1R,5R)-2-methylene-bicyclo[3.1.0]hex-1-yl)-ethanol (98854-76-3) → vitamin D3 (67-97-0) + 5,6-trans-vitamin D3 (67-97-0,7489-19-2,57651-82-8,57651-83-9,98744-46-8,98818-17-8,22350-41-0)

Guidance literature:

With toluene-4-sulfonic acid; In 1,4-dioxane; water; at 55 ℃; for 0.166667h;

upstream raw materials:

diethyl ether

7-dehydrocholesterol

5,6-trans-vitamin D₃

C₂₅H₃₁O₃P

Downstream raw materials:

(3S)-3-allophanoyloxy-9,10-seco-cholestatriene-(5t,7c,10⁽¹⁹⁾)

vitamin D3 p-nitrobenzoate

5,6-trans-vitamin D₃

(5E)-10-Oxo-19-norcholecalciferol

Refernces

• 1、 Escribà-Gelonch, Marc,No?l, Timothy,Hessel, Volker. "Microflow High-p,T Intensification of Vitamin D3 Synthesis Using an Ultraviolet Lamp". . p. 147 - 155. Retrieved 2018.
• 2、 -. "Preparation method of vitamin D3". . . Retrieved 2022/03/27.
• 3、 -. "Vitamin D3 purification method". Paragraph 0030; 0031; 0032-0034. . Retrieved 2021/03/13.