1-(3-amino-4-hydroxyphenyl)ethan-1-one

• ChemBase ID: 58844
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1cc(cc(c1O)N)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(c(c1)N)O
• InChI: InChI=1S/C8H9NO2/c1-5(10)6-2-3-8(11)7(9)4-6/h2-4,11H,9H2,1H3
• InChIKey: OMLRRXLWJXURTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-amino-4-hydroxyphenyl)ethanone
• Synonyms: 1-(3-Amino-4-hydroxyphenyl)ethanone

Database IDs

• CAS Number: 54255-50-4
• MDL Number: MFCD06657507
• PubChem SID: 162063607
• PubChem CID: 13724142

CALCULATED PROPERTIES

• Acid pKa: 8.593637
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3942204
• LogD (pH = 7.4): 0.37134424
• Log P: 0.39840207
• Molar Refractivity: 43.1421 cm^3
• Polarizability: 15.8132305 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false