4-[1-hydroxy-2-(methylamino)propyl]phenol hydrochloride

• ChemBase ID: 112615
• Molecular Formular: C10H16ClNO2
• Molecular Mass: 217.69254
• Monoisotopic Mass: 217.08695644
• SMILES: Cl.CNC(C)C(O)c1ccc(O)cc1
• Canonical SMILES: CNC(C(c1ccc(cc1)O)O)C.Cl
• InChI: InChI=1S/C10H15NO2.ClH/c1-7(11-2)10(13)8-3-5-9(12)6-4-8;/h3-7,10-13H,1-2H3;1H
• InChIKey: ICBZSKCTKKUQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-hydroxy-2-(methylamino)propyl]phenol hydrochloride
• IUPAC Traditional name: oxilofrine hydrochloride
• Synonyms: p-HYDROXYEPHEDRINE HYDROCHLORIDE

Database IDs

• CAS Number: 7437-54-9
• EC Number: 231-092-2
• PubChem SID: 162097468
• PubChem CID: 3084014

CALCULATED PROPERTIES

• Acid pKa: 9.19267
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1565952
• LogD (pH = 7.4): -1.0539908
• Log P: 0.2835567
• Molar Refractivity: 51.6682 cm^3
• Polarizability: 20.436266 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true