Hyoscine hydrobromide trihydrate

C17H28BrNO7CAS 6533-68-2438.32 g/mol

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HBrNOOOHOH2OH2OH2O
AlcoholEpoxideEsterEtherTertiary amine

Properties

Molecular formula
C17H28BrNO7
Molar mass
438.32 g/mol
Exact mass
437.1049 Da
logP
-0.98Crippen estimate
Polar surface area
156.8 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.

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Identifiers

CAS number
6533-68-2
SMILES
Br.CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.O.O.O
InChIKey
LACQPOBCQQPVIT-SEYKEWMNSA-N
InChI
InChI=1S/C17H21NO4.BrH.3H2O/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;3*1H2/t11-,12-,13-,14+,15-,16+;;;;/m1..../s1

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Names and synonyms

6 names
  • 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, hydrate (1:1:3), (αS)-
  • Benzeneacetic acid, α-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, hydrobromide, trihydrate, [7(S)-(1α,2β,4β,5α,7β)]-
  • 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, trihydrate, (αS)-
  • 3-Oxa-9-azatricyclo[3.3.1.02,4]nonane, benzeneacetic acid deriv.
  • Scopolamine hydrobromide trihydrate
  • (-)-Scopolamine hydrobromide trihydrate

Work with Hyoscine hydrobromide trihydrate

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.

Scopolamine hydrobromide114-49-8Anhydrous (-)-Scopolamine51-34-3Free base (-)-Scopolamine138-12-5Free base, stereoisomer Scopolamine hydrochloride55-16-3Salt

Similar compounds

Hyoscyamine hydrobromide306-03-669 % similar Anisodamine hydrobromide55449-49-569 % similar (-)-Atropine101-31-564 % similar (±)-Atropine51-55-864 % similar Atropine sulfate monohydrate5908-99-661 % similar Benzeneacetic acid, α-(hydroxymethyl)-, (αS)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, sulfate, hydrate (2:1:2)6835-16-161 % similar Hyoscyamine hydrochloride5934-50-960 % similar Atropine sulfate55-48-156 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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