chempirical

Scopolamine hydrobromide

C17H22BrNO4CAS 114-49-8384.27 g/mol

Open in Covalent MOL file
HBrNOOHOO
AlcoholEpoxideEsterEtherTertiary amine

Properties

Molecular formula
C17H22BrNO4
Molar mass
384.27 g/mol
Exact mass
383.0732 Da
Melting point
196.5 °C
logP
1.50Crippen estimate
Polar surface area
62.3 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
4
Stereocentres
R, s, S, S, S, Rin SMILES atom order

Identifiers

CAS number
114-49-8
SMILES
Br.CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey
WTGQALLALWYDJH-MOUKNHLCSA-N
InChI
InChI=1S/C17H21NO4.BrH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11-,12-,13-,14+,15-,16+;/m1./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

28 names · show all
  • Benzeneacetic acid, α-(hydroxymethyl)-, (1α,2β,4β,5α,7β)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, hydrobromide (1:1), (αS)-
  • 1αH,5αH-Tropan-3α-ol, 6β,7β-epoxy-, (-)-tropate (ester), hydrobromide
  • Benzeneacetic acid, α-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, hydrobromide, [7(S)-(1α,2β,4β,5α,7β)]-
  • Scopolamine bromide
  • Benzeneacetic acid, α-(hydroxymethyl)-, (1α,2β,4β,5α,7β)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, hydrobromide, (αS)-
  • 3-Oxa-9-azatricyclo[3.3.1.02,4]nonane, benzeneacetic acid deriv.
  • Beldavrin
  • Euscopol
  • Hyoscine bromide
  • (-)-Hyoscine hydrobromide
  • Kwells
  • Scopos
  • Scopolaminium bromide
  • Hyoscine hydrobromide
  • (-)-Scopolamine bromide
  • Scopolammonium bromide
  • (-)-Scopolamine hydrobromide
  • Hysco
  • Isoscopil
  • Scopamin
  • Sereen
  • l-Scopolamine hydrobromide
  • Hydroscine hydrobromide
  • Triptone
  • l-Hyoscine hydrobromide
  • Sea legs
  • Hyocine F hydrobromide
  • Wellcome Brand Scopolamine hydrobromide Injection

Work with Scopolamine hydrobromide

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

Hyoscine hydrobromide trihydrate6533-68-294 % similar (-)-Scopolamine51-34-393 % similar Scopolamine hydrochloride55-16-388 % similar Hyoscyamine hydrobromide306-03-673 % similar (-)-Atropine101-31-567 % similar (±)-Atropine51-55-867 % similar Hyoscyamine hydrochloride5934-50-964 % similar Atropine sulfate55-48-159 % similar

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

Same formula

Fenoterol hydrobromide1944-12-3

Elsewhere

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