3-Deoxy-3-fluoro-D-myo-Inositol

Base Information

• Chemical Name: 3-Deoxy-3-fluoro-D-myo-Inositol
• CAS No.: 120444-24-8
• Molecular Formula: C6H11 F O5
• Molecular Weight: 182.149
• Nikkaji Number: J458.520H
• ChEMBL ID: CHEMBL2304134
• Mol file: 120444-24-8.mol

Synonyms:3-deoxy-3-fluoro-myo-inositol;3-deoxy-3-fluoroinositol

Chemical Property of 3-Deoxy-3-fluoro-D-myo-Inositol

Chemical Property:

• Vapor Pressure: 8.12E-05mmHg at 25°C
• Boiling Point: 304.7°Cat760mmHg
• Flash Point: 138.1°C
• PSA: 101.15000
• Density: 1.71g/cm³
• LogP: -2.85740
• XLogP3: -2.7
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 182.05905161
• Heavy Atom Count: 12
• Complexity: 150

Purity/Quality:

99% ^*data from raw suppliers

3-Deoxy-3-fluoro-D-myo-inositol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1(C(C(C(C(C1O)O)F)O)O)O
• Isomeric SMILES: [C@H]1([C@@H](C([C@H]([C@@H](C1O)O)O)F)O)O
• Uses: 3-Deoxy-3-fluoro-D-myo-inositol is an inhibitor and substrate of phosphatidylinositol synthase and inhibits myo-inositol uptake by cells. 3-Deoxy-3-fluoro-D-myo-inositol is also used as the starting material in the synthesis of D-3-deoxy-3-fluorophosphatidylinositol which has cell growth-inhibiting activity against mouse N1H-3T3 cells.

Technology Process of 3-Deoxy-3-fluoro-D-myo-Inositol

There total 9 articles about 3-Deoxy-3-fluoro-D-myo-Inositol 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: 100.0%

(3aα,4α,5β,6α,7β,7aα)-6-fluorohexahydro-2,2-dimethylbenzo-1,3(2H)-dioxol-4,5,7-triol (130633-23-7) → (1α,2α,3α,4β,5α,6β)-6-fluoro-1,2,3,4,5-cyclohexanepentol (85716-59-2,114716-79-9,114716-82-4,114716-83-5,116049-87-7,120444-24-8,120444-25-9,130697-82-4,131435-07-9,135212-48-5,136315-50-9)

Guidance literature:

With trifluoroacetic acid; for 4h; Ambient temperature;

Reference yield: 99.0%

(1S,2S,3R,4S,5S,6S)-1-fluoro-2-O-(methyl)cyclohexane-2,3,4,5,6-pentol (125290-99-5) → D-3-deoxy-3-fluoro-myo-inositol (120444-24-8)

Guidance literature:

With boron tribromide; In dichloromethane; for 19h; Ambient temperature;

DOI:10.1021/jo00084a010

Reference yield: 92.0%

(+)-1L-3,4,5,6-Tetra-O-benzyl-1-deoxy-1-fluoro-myo-inositol (120444-23-7) → D-3-deoxy-3-fluoro-myo-inositol (120444-24-8)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; for 48h; under 760 Torr; Ambient temperature;

upstream raw materials:

(3aα,4α,5β,6α,7β,7aα)-6-fluorohexahydro-2,2-dimethylbenzo-1,3(2H)-dioxol-4,5,7-triol

(3aα,4β,5α,6β,7α,7aα)-6,7-bis(benzyloxy)-5-fluorohexahydro-2,2-dimethylbenzo-1,3(2H)-dioxol-4-ol

(3aα,4α,5β,6β,7β,7aα)-4,5-bis(benzyloxy)-6,7-epoxyhexahydro-2,2-dimethylbenzo-1,3-dioxole

(+)-1L-3,4,5,6-Tetra-O-benzyl-1-deoxy-1-fluoro-myo-inositol

Downstream raw materials:

Phosphoric acid dibenzyl ester (1S,2S,3R,4S,5S,6S)-2-benzyloxy-3,4-bis-(bis-benzyloxy-phosphoryloxy)-6-(1-ethoxy-ethoxy)-5-fluoro-cyclohexyl ester

Phosphoric acid dibenzyl ester (1R,2S,3R,4S,5S,6S)-2-benzyloxy-3,4-bis-(bis-benzyloxy-phosphoryloxy)-5-fluoro-6-hydroxy-cyclohexyl ester

C₃₈H₃₇FO₉

C₃₄H₂₉FO₈

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