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

• ChemBase ID: 810482
• Molecular Formular: C10H16ClNO2
• Molecular Mass: 217.69254
• Monoisotopic Mass: 217.08695644
• SMILES: Cl.C(C(C)(O)c1ccc(cc1)OC)N
• Canonical SMILES: NCC(c1ccc(cc1)OC)(O)C.Cl
• InChI: InChI=1S/C10H15NO2.ClH/c1-10(12,7-11)8-3-5-9(13-2)6-4-8;/h3-6,12H,7,11H2,1-2H3;1H
• InChIKey: OTDXEEIYACGIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2-(4-methoxyphenyl)propan-2-ol hydrochloride
• IUPAC Traditional name: 1-amino-2-(4-methoxyphenyl)propan-2-ol hydrochloride
• Synonyms: 1-AMINO-2-(4-METHOXY-PHENYL)-PROPAN-2-OL HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 13.972961
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3582036
• LogD (pH = 7.4): -1.1973405
• Log P: 0.59158474
• Molar Refractivity: 51.5953 cm^3
• Polarizability: 20.50812 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%