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

• ChemBase ID: 177091
• 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-KXNXZCPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-[(^2H₃)methylamino]-1-phenyl(3,3,3-^2H₃)propan-1-ol hydrochloride
• IUPAC Traditional name: (1S,2S)-2-[(^2H₃)methylamino]-1-phenyl(3,3,3-^2H₃)propan-1-ol hydrochloride
• Synonyms: (αS)-α-[(1S)-1-(Methylamino)ethyl]benzenemethanol-d6 Hydrochloride; (+)-Pseudoephedrine-d6 Hydrochloride; 1S,2S-(+)-Pseudoephedrine-d6 Hydrochloride; Decongess SR-d6; Galpseud-d6; L-(+)-Pseudoephedrine-d6 Hydrochloride; NSC 106567-d6; Novafed-d6; Otrinol-d6; Rhinalair-d6; Sinufed-d6; Sudafed-d6; d-Pseudoephedrine-d6 Hydrochloride; Pseudoephedrine-d6 Hydrochloride

Database IDs

• CAS Number: 284665-25-4
• PubChem SID: 164233001
• PubChem CID: 71751867

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 - P839352

Labelled Pseudo Ephedrine (P839350). Non-selective adrenergic agonist; decongestant (nasal). Controlled precursor.

REFERENCES

• Fairchild, M.D., et al.: J. Pharmacol. Exp. Ther., 158, 135 (1967)
• Hughes, D.T.D., et al.: J. Clin. Hosp. Pharm., 8, 315 (1967)
• Gurley, B.J., et al.: J. Pharm. Sci., 87, 1547 (1967)