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

• ChemBase ID: 256728
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1(ccc(cc1)OC)C(O)CN
• Canonical SMILES: NCC(c1ccc(cc1)OC)O
• InChI: InChI=1S/C9H13NO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5,9,11H,6,10H2,1H3
• InChIKey: LQEPONWCAMNCOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55275-61-1
• MDL Number: MFCD03838266
• PubChem SID: 164312638
• PubChem CID: 3016949

CALCULATED PROPERTIES

• Acid pKa: 14.134369
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6291072
• LogD (pH = 7.4): -1.4288625
• Log P: 0.31100804
• Molar Refractivity: 46.9571 cm^3
• Polarizability: 18.666136 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 0.194

Product Information

• Purity: 95%