[2-hydroxy-3-(3-methylphenoxy)propyl](propan-2-yl)amine hydrochloride

• ChemBase ID: 285374
• Molecular Formular: C13H22ClNO2
• Molecular Mass: 259.77228
• Monoisotopic Mass: 259.13390663
• SMILES: N(CC(COc1cc(ccc1)C)O)C(C)C.Cl
• Canonical SMILES: OC(COc1cccc(c1)C)CNC(C)C.Cl
• InChI: InChI=1S/C13H21NO2.ClH/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13;/h4-7,10,12,14-15H,8-9H2,1-3H3;1H
• InChIKey: UFLVPYQUIGXQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-hydroxy-3-(3-methylphenoxy)propyl](propan-2-yl)amine hydrochloride
• IUPAC Traditional name: toliprolol hydrochloride
• Synonyms: [2-hydroxy-3-(3-methylphenoxy)propyl](propan-2-yl)amine hydrochloride

Database IDs

• MDL Number: MFCD01696861
• PubChem SID: 180670905
• PubChem CID: 120651

CALCULATED PROPERTIES

• Acid pKa: 14.087971
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0855912
• LogD (pH = 7.4): -0.11759812
• Log P: 2.1076405
• Molar Refractivity: 65.4167 cm^3
• Polarizability: 25.968172 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.078

Product Information

• Purity: 95%