Pseudoephedrine

C₁₀H₁₅NOCAS 90-82-4165.24 g/mol

Open in Covalent MOL file

Alcohol Secondary amine

Properties

Molecular formula: C₁₀H₁₅NO
Molar mass: 165.24 g/mol
Exact mass: 165.1154 Da
Melting point: 119 °C
Boiling point: 130 °C (at 16 Torr)
pKa: 10.25 (conjugate acid)
logP: 1.33Crippen estimate
Polar surface area: 32.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3
Stereocentres: S, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction69.2% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 156 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

90-82-4

SMILES

CN[C@@H](C)[C@@H](O)c1ccccc1

InChIKey

KWGRBVOPPLSCSI-WCBMZHEXSA-N

InChI

InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1

Weigh it out

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

Names and synonyms

23 names · show all

Benzenemethanol, α-[(1S)-1-(methylamino)ethyl]-, (αS)-
Pseudoephedrine, (+)-
Benzenemethanol, α-[1-(methylamino)ethyl]-, [S-(R*,R*)]-
(αS)-α-[(1S)-1-(Methylamino)ethyl]benzenemethanol
d-ψ-Ephedrine
ψ-Ephedrine
d-Isoephedrine
L(+)-ψ-Ephedrine
L-(+)-Pseudoephedrine
ψ-Ephedrine, (+)-
(+)-Pseudoephedrine
d-Pseudoephedrine
trans-Ephedrine
Isoephedrine
(+)-(1S,2S)-Pseudoephedrine
(1S,2S)-Ephedrine
(+)-Threo-Ephedrine
(1S,2S)-Pseudoephedrine
(+)-ψ-Ephedrine
(1S,2S)-(+)-Pseudoephedrine
Lopac E 3250
(1S,2S)-2-(Methylamino)-1-phenylpropan-1-ol
(S,S)-2-Methylamino-1-phenylpropan-1-ol

Work with Pseudoephedrine

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.

(-)-Pseudoephedrine321-97-1Enantiomer Ephedrine299-42-3Diastereomer Pseudoephedrine hydrochloride345-78-8Salt (-)-Ephedrine hydrochloride50-98-6Salt, diastereomer (1S,2R)-(+)-2-(Methylamino)-1-phenylpropan-1-ol hydrochloride24221-86-1Salt, diastereomer Dl-Ephedrine hydrochloride134-71-4Salt, diastereomer (-)-Ephedrine sulfate134-72-5Salt, diastereomer

Similar compounds

(±)-Hydroxyephedrine365-26-468 % similar (R)-(+)-2-Methyl-1-phenyl-1-propanol14898-86-355 % similar (S,S)-(-)-Hydrobenzoin2325-10-254 % similar (R,R)-Hydrobenzoin52340-78-054 % similar Rel-(1R,2S)-1,2-Diphenyl-1,2-ethanediol579-43-154 % similar Hydrobenzoin655-48-154 % similar (αS)-N,α-Dimethylbenzenemethanamine19131-99-850 % similar (+)-Phenylpropanolamine37577-28-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-Benzyl-N-methylethanolamine101-98-4 3-[1-(Dimethylamino)ethyl]phenol105601-04-5 2-Amino-4-tert-butylphenol1199-46-8 (S)-3-[1-(Dimethylamino)ethyl]phenol139306-10-8 N-Ethyl-4-methoxybenzylamine22993-76-6 N-Methyl-N-(2-hydroxyethyl)-p-toluidine2842-44-6 Perillartine30950-27-7

Elsewhere

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