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

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
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

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.

(-)-Atropine101-31-5Free base (±)-Atropine51-55-8Free base, stereoisomer Atropine sulfate55-48-1Salt, stereoisomer Hyoscyamine sulfate620-61-1Salt Hyoscyamine hydrobromide306-03-6Salt Atropine sulfate monohydrate5908-99-6Salt, stereoisomer Benzeneacetic acid, α-(hydroxymethyl)-, (αS)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, sulfate, hydrate (2:1:2)6835-16-1Salt

Similar compounds

Scopolamine hydrochloride55-16-373 % similar (±)-Homatropine87-00-367 % similar (-)-Scopolamine138-12-567 % similar (-)-Scopolamine51-34-367 % similar Anisodamine hydrobromide55449-49-566 % similar Scopolamine hydrobromide114-49-864 % similar Homatropine hydrobromide51-56-963 % similar Hyoscine hydrobromide trihydrate6533-68-260 % 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

PubChem CAS Common Chemistry NIST WebBook