2-amino-2-(2-methoxyphenyl)ethan-1-ol hydrochloride

• ChemBase ID: 275937
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: c1(c(OC)cccc1)C(N)CO.Cl
• Canonical SMILES: OCC(c1ccccc1OC)N.Cl
• InChI: InChI=1S/C9H13NO2.ClH/c1-12-9-5-3-2-4-7(9)8(10)6-11;/h2-5,8,11H,6,10H2,1H3;1H
• InChIKey: QOAVNXAFMBMWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2-methoxyphenyl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-2-(2-methoxyphenyl)ethanol hydrochloride
• Synonyms: 2-amino-2-(2-methoxyphenyl)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD18917424
• PubChem SID: 164331847
• PubChem CID: 54593931

CALCULATED PROPERTIES

• Acid pKa: 14.971658
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.467284
• LogD (pH = 7.4): -0.9373483
• Log P: 0.31100804
• Molar Refractivity: 46.9571 cm^3
• Polarizability: 18.66805 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 0.112

Product Information

• Purity: 95%