Hyoscine N-oxide

Base Information

• Chemical Name: Hyoscine N-oxide
• CAS No.: 97-75-6
• Molecular Formula: C₁₇H₂₁NO₅
• Molecular Weight: 319.357
• European Community (EC) Number: 202-606-2
• UNII: 0I3054Z711
• DSSTox Substance ID: DTXSID5046930
• Nikkaji Number: J1.856.729F,J5.263I,J108.002D
• Wikidata: Q27163550,Q27236798
• ChEMBL ID: CHEMBL1740879
• Mol file: 97-75-6.mol

Synonyms:hyoscine N-oxide;hyoscine N-oxide hydrobromide;hyoscine N-oxide stereoisomer

Chemical Property of Hyoscine N-oxide

Chemical Property:

• Melting Point: ~80°
• PSA: 88.49000
• LogP: 0.88950
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: Methanol (Slightly), Water (Slightly)
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 319.14197277
• Heavy Atom Count: 23
• Complexity: 460

Purity/Quality:

98% ^*data from raw suppliers

ScopolamineN-Oxide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)[O-]
• Isomeric SMILES: C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)[O-]
• Uses: Scopolamine N-Oxide is an impurity of Scopolamine (S200000), an acetylcholine antagonist used in the treatment of motion sickness and also used as antiemetic, antispasmodic, mydriatic, preanesthetic a gents. Scopolamine N-Oxide is an impurity of Scopolamine (S200000), an acetylcholine antagonist used in the treatment of motion sickness and also used as antiemetic, antispasmodic, mydriatic, preanesthetic agents.

Technology Process of Hyoscine N-oxide

There total 3 articles about Hyoscine N-oxide 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: 37.0%

scopolamine (51-34-3,138-12-5,64069-63-2,124917-17-5) → 9-methyl-9-oxy-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl-3'-hydroxy-2'-phenyl propanoate (97-75-6,56362-75-5,56362-76-6)

Guidance literature:

With dihydrogen peroxide; In ethanol; at 20 ℃; for 96h;

DOI:10.3906/kim-1108-59

Reference yield:

→ 9-methyl-9-oxy-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl-3'-hydroxy-2'-phenyl propanoate (97-75-6,56362-75-5,56362-76-6)

Guidance literature:

With ethanol; dihydrogen peroxide; Epimeren-Gemisch (ueberwiegend 8anti-Oxid enthaltend);

DOI:10.1021/ja01595a051 DOI:10.1139/v71-544

Reference yield:

→ 3-hydroxy-2-phenyl-propionic acid 9-methyl-9-oxy-3-oxa-9-aza-tricyclo[3.3.1.02,4]non-7-yl ester (97-75-6,56362-75-5,56362-76-6)

Guidance literature:

Scopolamin, H2O2;

DOI:10.1139/v71-544

upstream raw materials:

scopolamine

Refernces