chempirical

Hyoscyamine hydrochloride

C17H24ClNO3CAS 5934-50-9325.83 g/mol

Open in Covalent MOL file
NOOOHHCl
AlcoholEsterTertiary amine

Properties

Molecular formula
C17H24ClNO3
Molar mass
325.83 g/mol
Exact mass
325.1445 Da
logP
2.35Crippen estimate
Polar surface area
49.8 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4
Stereocentres
R, S, r, Sin SMILES atom order

Identifiers

CAS number
5934-50-9
SMILES
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2.Cl
InChIKey
OJIPQOWZZMSBGY-PGQIENJJSA-N
InChI
InChI=1S/C17H23NO3.ClH/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;/h2-6,13-16,19H,7-11H2,1H3;1H/t13-,14+,15+,16-;/m1./s1

Weigh it out

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

Names and synonyms

5 names
  • Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrochloride (1:1), (αS)-
  • 1αH,5αH-Tropan-3α-ol, (-)-tropate (ester), hydrochloride
  • Benzeneacetic acid, α-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrochloride, [3(S)-endo]-
  • Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrochloride, (αS)-
  • NSC 61808

Work with Hyoscyamine 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

(-)-Atropine101-31-593 % similar (±)-Atropine51-55-893 % similar Hyoscyamine hydrobromide306-03-687 % similar Atropine sulfate55-48-180 % similar Hyoscyamine sulfate620-61-180 % similar Atropine sulfate monohydrate5908-99-676 % similar Benzeneacetic acid, α-(hydroxymethyl)-, (αS)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, sulfate, hydrate (2:1:2)6835-16-176 % similar Scopolamine hydrochloride55-16-373 % similar

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

Same formula

5,6-Dimethoxy-2-(4-piperidinylmethyl)-1-indanone hydrochloride120013-39-0

Elsewhere

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