(1R,2S)-2-[(2H3)methylamino]-1-phenyl(3,3,3-2H3)propan-1-ol hydrochloride

• ChemBase ID: 168029
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: c1cccc(c1)[C@H]([C@@H](NC)C)O.Cl
• Canonical SMILES: CN[C@H]([C@@H](c1ccccc1)O)C.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8-,10-;/m0./s1
• InChIKey: BALXUFOVQVENIU-GNAZCLTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-[(^2H₃)methylamino]-1-phenyl(3,3,3-^2H₃)propan-1-ol hydrochloride
• IUPAC Traditional name: (1R,2S)-2-[(^2H₃)methylamino]-1-phenyl(3,3,3-^2H₃)propan-1-ol hydrochloride
• Synonyms: (αR)-α-[(1S)-1-(Methyl-d3-amino)ethyl-2,2,2-d3]benzenemethanol Hydrochloride; l-Ephedrine-d6 Hydrochloride; (1R,2S)-(-)-Ephedrine-d6 Hydrochloride

Database IDs

• CAS Number: 350820-08-5
• PubChem SID: 162262161
• PubChem CID: 71316347

CALCULATED PROPERTIES

• Acid pKa: 13.889531
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8580045
• LogD (pH = 7.4): -0.7786886
• Log P: 1.3178347
• Molar Refractivity: 49.6873 cm^3
• Polarizability: 19.852737 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E575003

Labelled Ephedrine. An α- and β-adrenergic agonist. Bronchodilator.

REFERENCES

• urley, B.J., et al.: Ther. Drug Monit., 20, 439 (1998)