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

• ChemBase ID: 243931
• Molecular Formular: C10H16ClNO2
• Molecular Mass: 217.69254
• Monoisotopic Mass: 217.08695644
• SMILES: C(c1ccc(cc1)OC)(C(N)C)O.Cl
• Canonical SMILES: COc1ccc(cc1)C(C(N)C)O.Cl
• InChI: InChI=1S/C10H15NO2.ClH/c1-7(11)10(12)8-3-5-9(13-2)6-4-8;/h3-7,10,12H,11H2,1-2H3;1H
• InChIKey: SXDTZLOWSYNYRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01664461
• PubChem SID: 164299841
• PubChem CID: 24190989

CALCULATED PROPERTIES

• Acid pKa: 13.90266
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.249783
• LogD (pH = 7.4): -1.23465
• Log P: 0.72758305
• Molar Refractivity: 51.3759 cm^3
• Polarizability: 20.508516 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.503

Product Information

• Purity: 95%