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

• ChemBase ID: 287859
• Molecular Formular: C12H12ClNO2
• Molecular Mass: 237.68218
• Monoisotopic Mass: 237.05565631
• SMILES: O=C1OC2(CCNCC2)c2c1ccc(Cl)c2
• Canonical SMILES: O=C1OC2(c3c1ccc(c3)Cl)CCNCC2
• InChI: InChI=1S/C12H12ClNO2/c13-8-1-2-9-10(7-8)12(16-11(9)15)3-5-14-6-4-12/h1-2,7,14H,3-6H2
• InChIKey: PPOXXTNBVWWOID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3H-spiro[2-benzofuran-1,4'-piperidine]-3-one
• IUPAC Traditional name: 6-chlorospiro[2-benzofuran-1,4'-piperidine]-3-one
• Synonyms: 6-Chloro-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one

Database IDs

• CAS Number: 180160-40-1
• MDL Number: MFCD11975868
• PubChem SID: 180673390
• PubChem CID: 46835437

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.486202
• LogD (pH = 7.4): -0.46600026
• Log P: 1.6995217
• Molar Refractivity: 61.4887 cm^3
• Polarizability: 24.067322 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%