Dfdm-calcitriol

Base Information

• Chemical Name: Dfdm-calcitriol
• CAS No.: 123836-13-5
• Molecular Formula: C31H48 F2 O4
• Molecular Weight: 0
• Mol file: 123836-13-5.mol

Synonyms:24,24-difluoro-1,25-dihydroxy-26,27-dimethylvitamin D3;DFDM-calcitriol;24F2-1,25(OH)2(Me)2D3;26,27-dimethyl-24,24-difluoro-1,25-dihydroxyvitamin D3;26,27-dimethyl-24,24-difluoro-1alpha,25-dihydroxyvitamin D3;DMDFDH-D3

Chemical Property of Dfdm-calcitriol

Chemical Property:

• PSA: 66.76000
• LogP: 7.30090
• XLogP3: 6.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 480.34150165
• Heavy Atom Count: 34
• Complexity: 797

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CC)(C(CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)(F)F)O
• Isomeric SMILES: CCC(CC)(C(CC[C@@H](C)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CC(C3=C)O)O)C)(F)F)O

Technology Process of Dfdm-calcitriol

There total 16 articles about Dfdm-calcitriol 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: 13.0%

24,24-difluoro-1α,25-dihydroxy-26,27-dimethyl-3,5-cyclovitamin D3 (123836-12-4) + acetic acid (64-19-7,77671-22-8) → 24,24-difluoro-1α,25-dihydroxy-26,27-dimethylvitamin D3 3-acetate (123836-13-5) + Acetic acid (1R,5S)-3-[2-[(1R,3aS,7aR)-1-((R)-5-ethyl-4,4-difluoro-5-hydroxy-1-methyl-heptyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(E)-ylidene]-5-hydroxy-4-methylene-cyclohexyl ester (123836-14-6)

Guidance literature:

at 55 ℃; for 0.25h;

DOI:10.1021/jm00164a003

Reference yield:

3β-acetoxy-23,24-dinorchol-5-en-22-oyl chloride (67711-02-8,55103-88-3) → 24,24-difluoro-1α,25-dihydroxy-26,27-dimethylvitamin D3 3-acetate (123836-13-5)

Guidance literature:

Multi-step reaction with 21 steps

1: diethyl ether; benzene / 15 h / Ambient temperature

2: silver benzoate, triethylamine / CH₂Cl₂ / Ambient temperature; overnight

3: 0.1 M potassium hydroxide / methanol; tetrahydrofuran / 4 h / Ambient temperature

4: diisopropylethylamine / CH₂Cl₂ / 16 h / Ambient temperature

5: 96 percent / lithium aluminum hydride / tetrahydrofuran / 3 h / Ambient temperature

6: 90 percent / sodium acetate, pyridinium chlorochromate (PCC) / CH₂Cl₂ / 4 h / Ambient temperature

7: 64 percent / zinc dust / tetrahydrofuran / 0.5 h / Heating

8: 98 percent / 1,2-dichloro-ethane / 17 h / 72 °C

9: 94 percent / tributyltin hydride / toluene / 0.92 h / Heating

10: tetrahydrofuran / 0.5 h / -78 °C

11: 25 percent / pyridinium chlorochromate, powdered 3A molecular sieves / CH₂Cl₂ / 6.5 h / Ambient temperature

12: 100 percent / p-toluenesulfonic acid / methanol; tetrahydrofuran / 60 h / Ambient temperature

13: 92 percent / pyridine / 16 h / Ambient temperature

15: 81 percent / lithium aluminum hydride / tetrahydrofuran / 3 h / Heating

16: diethyl ether / 1.11 h / 0 °C / Irradiation

17: ethanol / 2 h / Heating

18: pyridine / 40 h / 0 - 4 °C

19: sodium bicarbonate / 8 h / 55 °C

20: 37 percent / tert-butyl hydroperoxide, selenium dioxide / CH₂Cl₂ / 1.) 0 deg C, 5 min, 2.) room temp., 30 min

21: 19 percent / 0.25 h / 55 °C

With tert.-butylhydroperoxide; potassium hydroxide; lithium aluminium tetrahydride; selenium(IV) oxide; 3 A molecular sieve; tri-n-butyl-tin hydride; sodium acetate; silver benzoate; sodium hydrogencarbonate; toluene-4-sulfonic acid; triethylamine; N-ethyl-N,N-diisopropylamine; pyridinium chlorochromate; zinc; In tetrahydrofuran; pyridine; methanol; diethyl ether; ethanol; dichloromethane; 1,2-dichloro-ethane; toluene; benzene;

DOI:10.1021/jm00164a003

Reference yield:

3β-acetoxybisnor-5-cholenic acid (1474-14-2) → 24,24-difluoro-1α,25-dihydroxy-26,27-dimethylvitamin D3 3-acetate (123836-13-5)

Guidance literature:

Multi-step reaction with 22 steps

1: thionyl chloride / 3 h / Ambient temperature

2: diethyl ether; benzene / 15 h / Ambient temperature

3: silver benzoate, triethylamine / CH₂Cl₂ / Ambient temperature; overnight

4: 0.1 M potassium hydroxide / methanol; tetrahydrofuran / 4 h / Ambient temperature

5: diisopropylethylamine / CH₂Cl₂ / 16 h / Ambient temperature

6: 96 percent / lithium aluminum hydride / tetrahydrofuran / 3 h / Ambient temperature

7: 90 percent / sodium acetate, pyridinium chlorochromate (PCC) / CH₂Cl₂ / 4 h / Ambient temperature

8: 64 percent / zinc dust / tetrahydrofuran / 0.5 h / Heating

9: 98 percent / 1,2-dichloro-ethane / 17 h / 72 °C

10: 94 percent / tributyltin hydride / toluene / 0.92 h / Heating

11: tetrahydrofuran / 0.5 h / -78 °C

12: 25 percent / pyridinium chlorochromate, powdered 3A molecular sieves / CH₂Cl₂ / 6.5 h / Ambient temperature

13: 100 percent / p-toluenesulfonic acid / methanol; tetrahydrofuran / 60 h / Ambient temperature

14: 92 percent / pyridine / 16 h / Ambient temperature

16: 81 percent / lithium aluminum hydride / tetrahydrofuran / 3 h / Heating

17: diethyl ether / 1.11 h / 0 °C / Irradiation

18: ethanol / 2 h / Heating

19: pyridine / 40 h / 0 - 4 °C

20: sodium bicarbonate / 8 h / 55 °C

21: 37 percent / tert-butyl hydroperoxide, selenium dioxide / CH₂Cl₂ / 1.) 0 deg C, 5 min, 2.) room temp., 30 min

22: 19 percent / 0.25 h / 55 °C

With tert.-butylhydroperoxide; potassium hydroxide; lithium aluminium tetrahydride; selenium(IV) oxide; thionyl chloride; 3 A molecular sieve; tri-n-butyl-tin hydride; sodium acetate; silver benzoate; sodium hydrogencarbonate; toluene-4-sulfonic acid; triethylamine; N-ethyl-N,N-diisopropylamine; pyridinium chlorochromate; zinc; In tetrahydrofuran; pyridine; methanol; diethyl ether; ethanol; dichloromethane; 1,2-dichloro-ethane; toluene; benzene;

DOI:10.1021/jm00164a003

upstream raw materials:

24,24-difluoro-1α,25-dihydroxy-26,27-dimethyl-3,5-cyclovitamin D3

acetic acid

methyl 3β-hydroxy-24-nor-5-cholen-23-oate

3β-acetoxybisnor-5-cholenic acid

Downstream raw materials:

26,27-Dimethyl-24,24-difluoro-1,25-dihydroxyvitamin D₃

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