(2R,3R,4R,5S,6R)-6-(Hydroxymethyl)-3-((7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)tetrahydro-2H-pyran-2,4,5-triol

Base Information

• Chemical Name: (2R,3R,4R,5S,6R)-6-(Hydroxymethyl)-3-((7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)tetrahydro-2H-pyran-2,4,5-triol
• CAS No.: 174844-42-9
• Molecular Formula: C12H14N4O8
• Molecular Weight: 342.265
• DSSTox Substance ID: DTXSID00425133
• Nikkaji Number: J1.711.395J
• Mol file: 174844-42-9.mol

Synonyms:(2R,3R,4R,5S,6R)-6-(Hydroxymethyl)-3-((7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)tetrahydro-2H-pyran-2,4,5-triol;DTXSID00425133;A881658;2-Deoxy-2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-beta-D-glucopyranose;2-[(7-Nitro-2,1,3-benzoxadiazole-4-yl)amino]-2-deoxy-beta-D-glucopyranose

Chemical Property of (2R,3R,4R,5S,6R)-6-(Hydroxymethyl)-3-((7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)tetrahydro-2H-pyran-2,4,5-triol

Chemical Property:

• PSA: 194.76000
• LogP: -1.21840
• XLogP3: -1.1
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 3
• Exact Mass: 342.08116342
• Heavy Atom Count: 24
• Complexity: 465

Purity/Quality:

97% ^*data from raw suppliers

(2R,3R,4S,5R)-3,4,5,6-Tetrahydroxy-2-((7-nitrobenzo-[c][1,2,5]oxadiazol-4-yl)amino)hexanal 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NC3C(C(C(OC3O)CO)O)O
• Isomeric SMILES: C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])N[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O)CO)O)O

Technology Process of (2R,3R,4R,5S,6R)-6-(Hydroxymethyl)-3-((7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)tetrahydro-2H-pyran-2,4,5-triol

There total 8 articles about (2R,3R,4R,5S,6R)-6-(Hydroxymethyl)-3-((7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)tetrahydro-2H-pyran-2,4,5-triol 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: 75.0%

4-fluoro-7-nitro-2,1,3-benzoxadiazole (29270-56-2) + D-glucosamine hydrochloride (14131-63-6) → 2-(N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)-2-deoxyglucose (174844-42-9)

Guidance literature:

With sodium hydrogencarbonate; In water; acetonitrile; at 23 ℃; for 28h; Darkness; Inert atmosphere;

DOI:10.1016/j.tetlet.2011.02.111

Reference yield: 12.0%

D-glucosamine hydrochloride (14131-63-6) + NBD chloride (10199-89-0) → 2-(N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)-2-deoxyglucose (174844-42-9)

Guidance literature:

With sodium hydrogencarbonate; In water; acetonitrile; at 23 ℃; for 28h; Darkness; Inert atmosphere;

DOI:10.1016/j.tetlet.2011.02.111

Reference yield:

4-fluoro-2,1,3-benzoxadiazole (29270-55-1) → 2-(N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)-2-deoxyglucose (174844-42-9)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium nitrate; sulfuric acid / water / 0.07 h / 0 °C / Inert atmosphere

2: sodium hydrogencarbonate / water; acetonitrile / 28 h / 23 °C / Darkness; Inert atmosphere

With sodium nitrate; sulfuric acid; sodium hydrogencarbonate; In water; acetonitrile;

DOI:10.1016/j.tetlet.2011.02.111

upstream raw materials:

4-fluoro-2,1,3-benzoxadiazole

4-fluoro-7-nitro-2,1,3-benzoxadiazole

D-glucosamine hydrochloride

2,6-dichloronitrosobenzene

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