1-[4-(azetidin-3-yloxy)phenyl]ethan-1-one

• ChemBase ID: 45958
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N1CC(Oc2ccc(C(=O)C)cc2)C1
• Canonical SMILES: CC(=O)c1ccc(cc1)OC1CNC1
• InChI: InChI=1S/C11H13NO2/c1-8(13)9-2-4-10(5-3-9)14-11-6-12-7-11/h2-5,11-12H,6-7H2,1H3
• InChIKey: YVTAVJKTZASBCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(azetidin-3-yloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(azetidin-3-yloxy)phenyl]ethanone
• Synonyms: 1-[4-(3-Azetidinyloxy)phenyl]-1-ethanone

Database IDs

• MDL Number: MFCD13559910
• PubChem SID: 162050721
• PubChem CID: 20245981

CALCULATED PROPERTIES

• Acid pKa: 16.269693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8744794
• LogD (pH = 7.4): -0.18746682
• Log P: 0.89706075
• Molar Refractivity: 53.3496 cm^3
• Polarizability: 21.058134 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false