3H-spiro[2-benzofuran-1,4'-piperidine]-3-one

• ChemBase ID: 287868
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: O=C1OC2(CCNCC2)c2c1cccc2
• Canonical SMILES: O=C1OC2(c3c1cccc3)CCNCC2
• InChI: InChI=1S/C12H13NO2/c14-11-9-3-1-2-4-10(9)12(15-11)5-7-13-8-6-12/h1-4,13H,5-8H2
• InChIKey: RNMPNVBLQHYANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H-spiro[2-benzofuran-1,4'-piperidine]-3-one
• IUPAC Traditional name: spiro[2-benzofuran-1,4'-piperidine]-3-one
• Synonyms: 3H-Spiro[isobenzofuran-1,4'-piperidin]-3-one; Spiro[isobenzofuran-1(3H),4'-piperidin]-3-one

Database IDs

• CAS Number: 37663-46-0
• MDL Number: MFCD11045415
• PubChem SID: 180673399
• PubChem CID: 9834255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0921407
• LogD (pH = 7.4): -1.084437
• Log P: 1.095477
• Molar Refractivity: 56.6839 cm^3
• Polarizability: 22.173626 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%