Butropium

Base Information

• Chemical Name: Butropium
• CAS No.: 107080-63-7
• Molecular Formula: C28H38 N O4
• Molecular Weight: 452.60562
• UNII: 7WSK03KXXW
• DSSTox Substance ID: DTXSID40860428
• Nikkaji Number: J391.626J
• Wikidata: Q27268951
• NCI Thesaurus Code: C83569
• Mol file: 107080-63-7.mol

Synonyms:Butropium;UNII-7WSK03KXXW;7WSK03KXXW;107080-63-7;Butropium ion;Butropium cation;(3-endo)-8-(4-Butoxybenzyl)-3-(((2S)-3-hydroxy-2-phenylpropanoyl)oxy)-8-methyl-8-azoniabicyclo[3.2.1]octane;(3-endo)-8-(4-butoxybenzyl)-3-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-azoniabicyclo[3.2.1]octane;BUTROPIUM [WHO-DD];DTXSID40860428;CHEBI:145697;[(1R,5S)-8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate;Q27268951;8-(P-BUTOXYBENZYL)-3.ALPHA.-HYDROXY-1.ALPHA.H,5.ALPHA.H-TROPANIUM (-)-TROPATE;8-AZONIABICYCLO(3.2.1)OCTANE, 8-((4-BUTOXYPHENYL)METHYL)-3-(3-HYDROXY-1-OXO-2-PHENYLPROPOXY)-8-METHYL-, (3(S)-ENDO)-

Chemical Property of Butropium

Chemical Property:

• PSA: 55.76000
• LogP: 4.78360
• XLogP3: 5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 452.28008369
• Heavy Atom Count: 33
• Complexity: 597

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC1=CC=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)C(CO)C4=CC=CC=C4)C
• Isomeric SMILES: CCCCOC1=CC=C(C=C1)C[N+]2([C@@H]3CC[C@H]2CC(C3)OC(=O)[C@H](CO)C4=CC=CC=C4)C