chempirical

Scopolamine hydrochloride

C17H22ClNO4CAS 55-16-3339.82 g/mol

Open in Covalent MOL file
NOOHOOHCl
AlcoholEpoxideEsterEtherTertiary amine

Properties

Molecular formula
C17H22ClNO4
Molar mass
339.82 g/mol
Exact mass
339.1237 Da
Melting point
190–192 °C
logP
1.34Crippen 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
55-16-3
SMILES
CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.Cl
InChIKey
KXPXJGYSEPEXMF-MOUKNHLCSA-N
InChI
InChI=1S/C17H21NO4.ClH/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

7 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, hydrochloride (1:1), (αS)-
  • 1αH,5αH-Tropan-3α-ol, 6β,7β-epoxy-, (-)-tropate (ester), hydrochloride
  • Benzeneacetic acid, α-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, hydrochloride, [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, hydrochloride, (αS)-
  • 3-Oxa-9-azatricyclo[3.3.1.02,4]nonane, benzeneacetic acid deriv.
  • Hyoscine hydrochloride
  • (-)-Scopolamine hydrochloride

Work with Scopolamine hydrochloride

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

(-)-Scopolamine51-34-393 % similar Scopolamine hydrobromide114-49-888 % similar Hyoscine hydrobromide trihydrate6533-68-283 % similar Hyoscyamine hydrochloride5934-50-973 % similar (-)-Atropine101-31-567 % similar (±)-Atropine51-55-867 % similar Hyoscyamine hydrobromide306-03-664 % similar Atropine sulfate55-48-159 % similar

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

Elsewhere

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