chempirical

Buscopan

C21H30BrNO4CAS 149-64-4440.38 g/mol

Open in Covalent MOL file
N+OOHOOBr−
AlcoholEpoxideEsterEtherQuaternary ammonium

Properties

Molecular formula
C21H30BrNO4
Molar mass
440.38 g/mol
Exact mass
439.1358 Da
Melting point
143 °C
logP
-0.76Crippen estimate
Polar surface area
59.1 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
7
Stereocentres
R, s, S, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
149-64-4
SMILES
CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
InChIKey
HOZOZZFCZRXYEK-GSWUYBTGSA-M
InChI
InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15-,16-,17-,18+,19-,20+,22?;/m1./s1

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Names and synonyms

39 names · show all
  • N-Butylscopolaminium bromide
  • Scopolamine-N-butyl bromide
  • Scopolamine bromobutylate
  • Amisepan
  • Buscol
  • Buscolamin
  • Butylmin
  • Donopon
  • Monospan
  • Scobro
  • Scobron
  • Sparicon
  • Sporamin
  • Stibron
  • Tirantil
  • Scopolan
  • 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 9-butyl-7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-, bromide (1:1), (1α,2β,4β,5α,7β)-
  • 1αH,5αH-Tropanium, 8-butyl-6β,7β-epoxy-3α-hydroxy-, bromide, (-)-tropate
  • 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 9-butyl-7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9-methyl-, bromide, [7(S)-(1α,2β,4β,5α,7β)]-
  • N-Butylscopolammonium bromide
  • 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 9-butyl-7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-, bromide, (1α,2β,4β,5α,7β)-
  • Tropic acid, (-)-, ester with 8-butyl-6β,7β-epoxy-3α-hydroxy-1αH,5αH-tropanium bromide
  • Buscapine
  • N-Butylhyoscine bromide
  • Scobutyl
  • Scopolamine butyl bromide
  • Buscolysine
  • Joscine
  • N-Butylhyoscinium bromide
  • Butylscopolamine bromide
  • Hyoscine butyl bromide
  • N-Butylscopolamine bromide
  • Scobutil
  • Butylscopolammonium bromide
  • Buscolysin
  • Scopolamine butobromide
  • Hyoscine butobromide
  • (-)-Scopolamine butylbromide
  • Sporamin (pharmaceutical)

Work with Buscopan

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(-)-Scopolamine methobromide155-41-972 % similar Methscopolamine nitrate6106-46-359 % similar Atropine methyl bromide2870-71-558 % similar Ipratropium bromide22254-24-655 % similar (-)-Scopolamine138-12-554 % similar (-)-Scopolamine51-34-354 % similar Ipratropium bromide monohydrate66985-17-952 % similar Scopolamine hydrobromide114-49-852 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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