Calcitriol-ang

Base Information

• Chemical Name: Calcitriol-ang
• CAS No.: 98728-28-0
• Molecular Formula: C₃₅H₄₉N₅O₆
• Molecular Weight: 635.804
• Mol file: 98728-28-0.mol

Synonyms:1,25-dihydroxyvitamin D3-3-(N-(4-azido-2-nitrophenyl)glycinate);calcitriol-ANG

Chemical Property of Calcitriol-ang

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: g/cm³
• XLogP3: 8.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 635.36828430
• Heavy Atom Count: 46
• Complexity: 1240

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)OC(=O)CNC4=C(C=C(C=C4)N=[N+]=[N-])[N+](=O)[O-])C
• Isomeric SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C/C=C\3/CC(C[C@@H](C3=C)O)OC(=O)CNC4=C(C=C(C=C4)N=[N+]=[N-])[N+](=O)[O-])C

Technology Process of Calcitriol-ang

There total 8 articles about Calcitriol-ang 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:

(4-Azido-2-nitro-phenylamino)-acetic acid (1R,3S)-3-(tert-butyl-dimethyl-silanyloxy)-5-[2-[(1R,3aS,7aR)-1-((R)-5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(Z)-ylidene]-4-methylene-cyclohexyl ester → (4-Azido-2-nitro-phenylamino)-acetic acid (1R,3S)-3-hydroxy-5-[2-[(1R,3aS,7aR)-1-((R)-5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(Z)-ylidene]-4-methylene-cyclohexyl ester (98728-28-0)

Guidance literature:

With hydrogen fluoride; In acetonitrile;

DOI:10.1039/c39850000702

Reference yield:

N-(4-azido-2-nitrophenyl) glycine (38873-75-5) → (4-Azido-2-nitro-phenylamino)-acetic acid (1R,3S)-3-hydroxy-5-[2-[(1R,3aS,7aR)-1-((R)-5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(Z)-ylidene]-4-methylene-cyclohexyl ester (98728-28-0)

Guidance literature:

Multi-step reaction with 2 steps

1: DCC, DMAP / CH₂Cl₂

2: 5percent HF / acetonitrile

With dmap; hydrogen fluoride; dicyclohexyl-carbodiimide; In dichloromethane; acetonitrile;

DOI:10.1039/c39850000702

Reference yield:

1α-tert-butyldimethylsilylether of 1α-25-dihydroxyvitamin D3 (98728-26-8) → (4-Azido-2-nitro-phenylamino)-acetic acid (1R,3S)-3-hydroxy-5-[2-[(1R,3aS,7aR)-1-((R)-5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(Z)-ylidene]-4-methylene-cyclohexyl ester (98728-28-0)

Guidance literature:

Multi-step reaction with 2 steps

1: DCC, DMAP / CH₂Cl₂

2: 5percent HF / acetonitrile

With dmap; hydrogen fluoride; dicyclohexyl-carbodiimide; In dichloromethane; acetonitrile;

DOI:10.1039/c39850000702

upstream raw materials:

N-(4-azido-2-nitrophenyl) glycine

1α-tert-butyldimethylsilylether of 1α-25-dihydroxyvitamin D₃

1α,3β,25-trihydroxycholesta-5,7-diene

(5Z,7E,1S,3R)-3-acetoxy-9,10-seco-5,7,10⁽¹⁹⁾-cholestatriene-1,25-diol

Refernces