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

• ChemBase ID: 59237
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1cccn2c1cc(c2)C(=O)C
• Canonical SMILES: CC(=O)c1cc2n(c1)cccc2
• InChI: InChI=1S/C10H9NO/c1-8(12)9-6-10-4-2-3-5-11(10)7-9/h2-7H,1H3
• InChIKey: YUQPUNMMDJWKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(indolizin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(indolizin-2-yl)ethanone
• Synonyms: 1-Indolizin-2-ylethanone

Database IDs

• CAS Number: 58475-97-1
• MDL Number: MFCD09864222
• PubChem SID: 162064000
• PubChem CID: 12247274

CALCULATED PROPERTIES

• Acid pKa: 15.882126
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1674073
• LogD (pH = 7.4): 1.1674073
• Log P: 1.1674073
• Molar Refractivity: 48.5435 cm^3
• Polarizability: 18.60902 Å^3
• Polar Surface Area: 21.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false