1-(5-amino-2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 79570
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: O=C(c1cc(ccc1O)N)C
• Canonical SMILES: Nc1ccc(c(c1)C(=O)C)O
• InChI: InChI=1S/C8H9NO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,9H2,1H3
• InChIKey: SXLHPBDGZHWKSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-amino-2-hydroxyphenyl)ethanone
• Synonyms: 1-(5-amino-2-hydroxyphenyl)ethan-1-one; 1-(5-amino-2-hydroxyphenyl)ethanone

Database IDs

• CAS Number: 50-80-6
• MDL Number: MFCD00100397
• PubChem SID: 162044333
• PubChem CID: 2775222

CALCULATED PROPERTIES

• Acid pKa: 11.002642
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.010291
• LogD (pH = 7.4): 1.04779
• Log P: 1.0484021
• Molar Refractivity: 43.1421 cm^3
• Polarizability: 15.813613 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%