2-amino-2-(4-methoxyphenyl)ethan-1-ol hydrochloride

• ChemBase ID: 270451
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: c1(ccc(cc1)OC)C(N)CO.Cl
• Canonical SMILES: OCC(c1ccc(cc1)OC)N.Cl
• InChI: InChI=1S/C9H13NO2.ClH/c1-12-8-4-2-7(3-5-8)9(10)6-11;/h2-5,9,11H,6,10H2,1H3;1H
• InChIKey: MAXXCANBKVBAQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4-methoxyphenyl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-2-(4-methoxyphenyl)ethanol hydrochloride
• Synonyms: 2-amino-2-(4-methoxyphenyl)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD17480391
• PubChem SID: 164326361
• PubChem CID: 23292540

CALCULATED PROPERTIES

• Acid pKa: 15.0564375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.625639
• LogD (pH = 7.4): -1.4123397
• Log P: 0.31100804
• Molar Refractivity: 46.9571 cm^3
• Polarizability: 18.667776 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 0.112

Product Information

• Purity: 95%