(±)-Atropine

C17H23NO3CAS 51-55-8289.38 g/mol

Open in Covalent MOL file
NOOOH
AlcoholEsterTertiary amine

Properties

Molecular formula
C17H23NO3
Molar mass
289.38 g/mol
Exact mass
289.1678 Da
Melting point
118.5 °C
logP
1.93Crippen estimate
Polar surface area
49.8 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4
Stereocentres
R, 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
51-55-8
SMILES
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey
RKUNBYITZUJHSG-SPUOUPEWNA-N
InChI
InChI=1/C17H23NO3/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/t13-,14+,15+,16?

Weigh it out

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

Names and synonyms

12 names
  • Benzeneacetic acid, α-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
  • 1αH,5αH-Tropan-3α-ol (±)-tropate (ester)
  • Benzeneacetic acid, α-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, endo-
  • (3-Endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl α-(hydroxymethyl)benzeneacetate
  • Dl-Hyoscyamine
  • Atropine
  • Dl-Tropyl tropate
  • Tropine (±)-tropate
  • Atropin
  • (±)-Hyoscyamine
  • Tropine tropate
  • Atropinum sulphuricum

Work with (±)-Atropine

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.

(-)-Atropine101-31-5Stereoisomer Atropine sulfate55-48-1Salt Hyoscyamine hydrochloride5934-50-9Salt, stereoisomer Hyoscyamine sulfate620-61-1Salt, stereoisomer Hyoscyamine hydrobromide306-03-6Salt, stereoisomer Atropine sulfate monohydrate5908-99-6Salt 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, stereoisomer

Similar compounds

(±)-Homatropine87-00-372 % similar (-)-Scopolamine138-12-571 % similar (-)-Scopolamine51-34-371 % similar Anisodamine hydrobromide55449-49-570 % similar Homatropine hydrobromide51-56-967 % similar Scopolamine hydrobromide114-49-867 % similar Scopolamine hydrochloride55-16-367 % similar Hyoscine hydrobromide trihydrate6533-68-264 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-[(5,6-Dimethoxy-1-oxoindan-2-yl)methyl]piperidine120014-30-4 1-Boc-2-benzyl-piperidin-4-one193480-28-3 Lycoramine21133-52-8 Tetrahydropiperine23434-88-0

Elsewhere

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