Anisotropine methylbromide

Base Information

• Chemical Name: Anisotropine methylbromide
• CAS No.: 80-50-2
• Molecular Formula: C17H32 N O2 . Br
• Molecular Weight: 362.41
• European Community (EC) Number: 201-285-6
• UNII: 62M960DHIL
• DSSTox Substance ID: DTXSID8022612
• Wikipedia: Octatropine_methylbromide
• Wikidata: Q7076760
• NCI Thesaurus Code: C65237
• Pharos Ligand ID: QA58HPFQRXXU
• Metabolomics Workbench ID: 42858
• ChEMBL ID: CHEMBL1578
• Mol file: 80-50-2.mol

Synonyms:anisotropine methylbromide;anisotropine methylbromide, (endo)-isomer;octatropine;octotropine methylbromide;Valpin

Chemical Property of Anisotropine methylbromide

Chemical Property:

• Melting Point: 329oC
• PSA: 174.31000
• LogP: -1.90540
• Storage Temp.: 2-8°C
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 361.16164
• Heavy Atom Count: 21
• Complexity: 318

Purity/Quality:

98%, ^*data from raw suppliers

Anisotropine methyl bromide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): XnN
• Hazard Codes: Xn,N
• Statements: 20/21/22-50/53
• Safety Statements: 36-61-60

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C.[Br-]
• Isomeric SMILES: CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C.[Br-]
• Uses: Anisotropine Methylbromide is a antichloindergic agent and has been used for relief of gastrointestinal spasm and for the suppression of gastric acid secretion. Anisotropine Methylbromide was found to be potentially useful in the treatment of duodenal ulcer disease.