1-(3-amino-2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 289515
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: CC(=O)c1cccc(N)c1O
• Canonical SMILES: CC(=O)c1cccc(c1O)N
• InChI: InChI=1S/C8H9NO2/c1-5(10)6-3-2-4-7(9)8(6)11/h2-4,11H,9H2,1H3
• InChIKey: NLLYXOVHEQVWJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-amino-2-hydroxyphenyl)ethanone
• Synonyms: 1-(3-Amino-2-hydroxyphenyl)ethanone; 3'-AMino-2'-hydroxyacetophenone

Database IDs

• CAS Number: 70977-72-9; 90005-55-3
• MDL Number: MFCD03428566
• PubChem SID: 180675046
• PubChem CID: 459294

CALCULATED PROPERTIES

• Acid pKa: 9.987677
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0431154
• LogD (pH = 7.4): 1.0472112
• Log P: 1.0484021
• Molar Refractivity: 43.1421 cm^3
• Polarizability: 15.81565 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%