Anisodamine hydrobromide

C₁₇H₂₄BrNO₄CAS 55449-49-5386.29 g/mol

Open in Covalent MOL file

Alcohol Ester Tertiary amine

Properties

Molecular formula: C₁₇H₂₄BrNO₄
Molar mass: 386.29 g/mol
Exact mass: 385.0889 Da
logP: 1.48Crippen estimate
Polar surface area: 70.0 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 4
Stereocentres: R, S, R, S, Sin SMILES atom order

Hazards

Danger

H300+H330 Fatal if swallowed or if inhaled50% of notifiers
H300 Fatal if swallowed100% of notifiers
H330 Fatal if inhaled100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P271, P284, P301+P316, P304+P340, P316, P320, P321, P330, P403+P233, P405, P501

Identifiers

CAS number

55449-49-5

SMILES

CN1[C@H]2C[C@@H](C[C@@H]1[C@H](C2)O)OC(=O)[C@H](CO)C3=CC=CC=C3.Br

InChIKey

KMYQCELRVANQNG-YXGOVGSCSA-N

InChI

InChI=1S/C17H23NO4.BrH/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11;/h2-6,12-16,19-20H,7-10H2,1H3;1H/t12-,13-,14+,15+,16-;/m0./s1

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Work with Anisodamine 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

Similar compounds

Hyoscyamine hydrobromide306-03-675 % similar Scopolamine hydrobromide114-49-873 % similar (-)-Atropine101-31-570 % similar (±)-Atropine51-55-870 % similar Hyoscine hydrobromide trihydrate6533-68-269 % similar (-)-Scopolamine138-12-567 % similar (-)-Scopolamine51-34-367 % similar Hyoscyamine hydrochloride5934-50-966 % similar

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

Elsewhere

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