1-(3-acetyl-5-aminophenyl)ethan-1-one

• ChemBase ID: 240477
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c1(cc(C(=O)C)cc(c1)N)C(=O)C
• Canonical SMILES: Nc1cc(cc(c1)C(=O)C)C(=O)C
• InChI: InChI=1S/C10H11NO2/c1-6(12)8-3-9(7(2)13)5-10(11)4-8/h3-5H,11H2,1-2H3
• InChIKey: XUVYQFMQZZYSLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-acetyl-5-aminophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-acetyl-5-aminophenyl)ethanone
• Synonyms: 1-(3-acetyl-5-aminophenyl)ethan-1-one

Database IDs

• MDL Number: MFCD03423784
• PubChem SID: 164296387
• PubChem CID: 463010

CALCULATED PROPERTIES

• Acid pKa: 15.660848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25933254
• LogD (pH = 7.4): 0.25961134
• Log P: 0.25961488
• Molar Refractivity: 51.564 cm^3
• Polarizability: 18.93809 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.564

Product Information

• Purity: 95%