Scopolamine hydrobromide

C17H22BrNO4CAS 114-49-8384.27 g/mol

Open in Covalent MOL file
HBrNOOOHO
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

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
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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Hyoscine hydrobromide trihydrate6533-68-2Hydrate (-)-Scopolamine51-34-3Free base (-)-Scopolamine138-12-5Free base, stereoisomer Scopolamine hydrochloride55-16-3Salt

Similar compounds

Hyoscyamine hydrobromide306-03-673 % similar Anisodamine hydrobromide55449-49-573 % similar (-)-Atropine101-31-567 % similar (±)-Atropine51-55-867 % similar Hyoscyamine hydrochloride5934-50-964 % similar Atropine sulfate55-48-159 % similar Hyoscyamine sulfate620-61-159 % similar (-)-Scopolamine methobromide155-41-959 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Fenoterol hydrobromide1944-12-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook