3H-spiro[2-benzofuran-1,3'-piperidine]-3-one

• ChemBase ID: 799512
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: C12(OC(=O)c3ccccc13)CCCNC2
• Canonical SMILES: O=C1OC2(c3c1cccc3)CCCNC2
• InChI: InChI=1S/C12H13NO2/c14-11-9-4-1-2-5-10(9)12(15-11)6-3-7-13-8-12/h1-2,4-5,13H,3,6-8H2
• InChIKey: TZVXKRQCQSKVAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H-spiro[2-benzofuran-1,3'-piperidine]-3-one
• IUPAC Traditional name: spiro[2-benzofuran-1,3'-piperidine]-3-one
• Synonyms: 3H-spiro[isobenzofuran-1,3'-piperidin]-3-one

Database IDs

• CAS Number: 189321-67-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.385199
• LogD (pH = 7.4): 0.2029219
• Log P: 1.5528799
• Molar Refractivity: 56.4631 cm^3
• Polarizability: 22.17346 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%