1-(4-amino-3-methoxyphenyl)ethan-1-ol

• ChemBase ID: 51135
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1c(ccc(c1OC)N)C(O)C
• Canonical SMILES: COc1cc(ccc1N)C(O)C
• InChI: InChI=1S/C9H13NO2/c1-6(11)7-3-4-8(10)9(5-7)12-2/h3-6,11H,10H2,1-2H3
• InChIKey: PDHHRGWWLTVBAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3-methoxyphenyl)ethan-1-ol
• IUPAC Traditional name: 1-(4-amino-3-methoxyphenyl)ethanol
• Synonyms: 1-(4-Amino-3-methoxyphenyl)-1-ethanol

Database IDs

• MDL Number: MFCD16140262
• PubChem SID: 162055898
• PubChem CID: 50853206

CALCULATED PROPERTIES

• Acid pKa: 14.860984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6119839
• LogD (pH = 7.4): 0.6355647
• Log P: 0.63587385
• Molar Refractivity: 48.4563 cm^3
• Polarizability: 18.282402 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69 °C; 67-69°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%