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

• ChemBase ID: 287860
• Molecular Formular: C12H12ClNO2
• Molecular Mass: 237.68218
• Monoisotopic Mass: 237.05565631
• SMILES: O=C1OC2(CCNCC2)c2c1cc(Cl)cc2
• Canonical SMILES: Clc1ccc2c(c1)C(=O)OC12CCNCC1
• InChI: InChI=1S/C12H12ClNO2/c13-8-1-2-10-9(7-8)11(15)16-12(10)3-5-14-6-4-12/h1-2,7,14H,3-6H2
• InChIKey: SIUBZWCKBKOZMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3H-spiro[2-benzofuran-1,4'-piperidine]-3-one
• IUPAC Traditional name: 5-chlorospiro[2-benzofuran-1,4'-piperidine]-3-one
• Synonyms: 5-chloro-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one

Database IDs

• CAS Number: 180160-47-8
• MDL Number: MFCD11975867
• PubChem SID: 180673391
• PubChem CID: 23136949

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.487512
• LogD (pH = 7.4): -0.47590932
• Log P: 1.6995217
• Molar Refractivity: 61.4887 cm^3
• Polarizability: 24.062553 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%