4-(Trifluoromethyl)umbelliferyl-beta-D-glucopyranoside

Base Information

• Chemical Name: 4-(Trifluoromethyl)umbelliferyl-beta-D-glucopyranoside
• CAS No.: 116981-86-3
• Molecular Formula: C16H15 F3 O8
• Molecular Weight: 392.286
• DSSTox Substance ID: DTXSID60585025
• Wikidata: Q82476811
• Mol file: 116981-86-3.mol

Synonyms:116981-86-3;4-(Trifluoromethyl)umbelliferyl-beta-D-glucopyranoside;4-Trifluoromethylumbelliferyl b-D-glucopyranoside;2H-1-Benzopyran-2-one, 7-(beta-D-glucopyranosyloxy)-4-(trifluoromethyl)-;4-(trifluoromethyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;WXZJYRMHQCZVKG-TVKJYDDYSA-N;SCHEMBL381722;DTXSID60585025;4-(Trifluoromethyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one;4-(trifluoromethyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one;W-200905;4-(Trifluoromethyl)umbelliferyl- beta -D-glucopyranoside;2-Oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl beta-D-glucopyranoside;4-(trifluoromethyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-2H-chromen-2-one

Chemical Property of 4-(Trifluoromethyl)umbelliferyl-beta-D-glucopyranoside

Chemical Property:

• Vapor Pressure: 5.86E-14mmHg at 25°C
• Melting Point: ≥220 °C(lit.)
• Refractive Index: 1.597
• Boiling Point: 572.8°C at 760 mmHg
• Flash Point: 300.2°C
• PSA: 129.59000
• Density: 1.667g/cm³
• LogP: -0.00950
• Storage Temp.: 2-8°C
• Solubility.: DMF: soluble
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 3
• Exact Mass: 392.07190192
• Heavy Atom Count: 27
• Complexity: 595

Purity/Quality:

95% ^*data from raw suppliers

4-Trifluoromethylumbelliferyl b-D-glucopyranoside ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=C2C(F)(F)F
• Isomeric SMILES: C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C=C2C(F)(F)F

Technology Process of 4-(Trifluoromethyl)umbelliferyl-beta-D-glucopyranoside

There total 3 articles about 4-(Trifluoromethyl)umbelliferyl-beta-D-glucopyranoside 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: 38.8%

C24H23F3O12 → 4-(trifluoromethyl)coumarin-7-β-D-glucoside (116981-86-3,117153-55-6)

Guidance literature:

With sodium methylate; In methanol; Inert atmosphere;

DOI:10.1021/jacs.7b05628

Reference yield:

7-hydroxy-4-(trifluoromethyl)-2H-chromen-2-one (575-03-1) + 2,3,4,6-tetra-O-acetyl-α-D-glucopyranosyl bromide (572-09-8) → 4-(trifluoromethyl)coumarin-7-β-D-glucoside (116981-86-3,117153-55-6)

Guidance literature:

Multi-step reaction with 2 steps

1: silver(l) oxide; 2,6-dimethylpyridine / acetonitrile / 17 h / Inert atmosphere; Molecular sieve

2: sodium methylate / methanol / Inert atmosphere

With 2,6-dimethylpyridine; sodium methylate; silver(l) oxide; In methanol; acetonitrile;

DOI:10.1021/jacs.7b05628

Reference yield:

→ 4-(trifluoromethyl)coumarin-7-β-D-glucoside (116981-86-3,117153-55-6)

Guidance literature:

upstream raw materials:

7-hydroxy-4-(trifluoromethyl)-2H-chromen-2-one

2,3,4,6-tetra-O-acetyl-α-D-glucopyranosyl bromide

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