1-(quinolin-2-yl)ethan-1-one

• ChemBase ID: 235198
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: n1c(C(=O)C)ccc2c1cccc2
• Canonical SMILES: CC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C11H9NO/c1-8(13)10-7-6-9-4-2-3-5-11(9)12-10/h2-7H,1H3
• InChIKey: UCCQXCFFHYCLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(quinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(quinolin-2-yl)ethanone
• Synonyms: 1-(quinolin-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD08062664
• PubChem SID: 164291108
• PubChem CID: 318703

CALCULATED PROPERTIES

• Acid pKa: 15.072362
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0742137
• LogD (pH = 7.4): 2.074396
• Log P: 2.0743983
• Molar Refractivity: 50.0101 cm^3
• Polarizability: 20.739058 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 2.264

Product Information

• Purity: 95%