1-(1,3-benzoxazol-2-yl)piperidin-4-one

• ChemBase ID: 33146
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(nc2c(o1)cccc2)N1CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C12H12N2O2/c15-9-5-7-14(8-6-9)12-13-10-3-1-2-4-11(10)16-12/h1-4H,5-8H2
• InChIKey: SHLYGCSYYWXLCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzoxazol-2-yl)piperidin-4-one
• IUPAC Traditional name: 1-(1,3-benzoxazol-2-yl)piperidin-4-one
• Synonyms: 1-(1,3-Benzoxazol-2-yl)piperidin-4-one

Database IDs

• CAS Number: 1035840-42-6
• MDL Number: MFCD09701641
• PubChem SID: 160996453
• PubChem CID: 25219092

CALCULATED PROPERTIES

• Acid pKa: 18.605364
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0951197
• LogD (pH = 7.4): 2.0951226
• Log P: 2.0951226
• Molar Refractivity: 59.1004 cm^3
• Polarizability: 23.506441 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false