chempirical

Hyoscyamine hydrobromide

C17H24BrNO3CAS 306-03-6370.29 g/mol

Open in Covalent MOL file
HBrNOOOH
AlcoholEsterTertiary amine

Properties

Molecular formula
C17H24BrNO3
Molar mass
370.29 g/mol
Exact mass
369.0940 Da
Melting point
152 °C
logP
2.51Crippen 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
306-03-6
SMILES
Br.CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey
VZDNSFSBCMCXSK-PGQIENJJSA-N
InChI
InChI=1S/C17H23NO3.BrH/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

8 names
  • Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrobromide (1:1), (αS)-
  • 1αH,5αH-Tropan-3α-ol, (-)-tropate (ester), hydrobromide
  • Benzeneacetic acid, α-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrobromide, [3(S)-endo]-
  • Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrobromide, (αS)-
  • Daturine hydrobromide
  • Hyoscyaminium bromide
  • l-Hyoscyamine hydrobromide
  • (-)-Atropine hydrobromide

Work with Hyoscyamine 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.

(-)-Atropine101-31-5Free base (±)-Atropine51-55-8Free base, stereoisomer Atropine sulfate55-48-1Salt, stereoisomer Hyoscyamine hydrochloride5934-50-9Salt Hyoscyamine sulfate620-61-1Salt 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

Anisodamine hydrobromide55449-49-575 % similar Homatropine hydrobromide51-56-973 % similar Scopolamine hydrobromide114-49-873 % similar Hyoscine hydrobromide trihydrate6533-68-269 % similar (±)-Homatropine87-00-367 % similar (-)-Scopolamine138-12-567 % similar (-)-Scopolamine51-34-367 % similar Scopolamine hydrochloride55-16-364 % similar

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

Same formula

Homatropine methobromide80-49-9

Elsewhere

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