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

• ChemBase ID: 163061
• Molecular Formular: C12H12BrNO2
• Molecular Mass: 282.13318
• Monoisotopic Mass: 281.00514063
• SMILES: C1CC2(CCN1)c1c(C(=O)O2)cc(cc1)Br
• Canonical SMILES: Brc1ccc2c(c1)C(=O)OC12CCNCC1
• InChI: InChI=1S/C12H12BrNO2/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: ZNTOHWXQKHYBLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3H-spiro[2-benzofuran-1,4'-piperidine]-3-one
• IUPAC Traditional name: 5-bromospiro[2-benzofuran-1,4'-piperidine]-3-one
• Synonyms: 5-Bromospiro[isobenzofuran-1(3H),4'-piperidin]-3-one; 5-Bromospiro[isobenzofuran-1(3H),4'-piperidin]-3-one

Database IDs

• CAS Number: 920023-36-5
• PubChem SID: 162257196
• PubChem CID: 53338700

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.322912
• LogD (pH = 7.4): -0.3120262
• Log P: 1.8642296
• Molar Refractivity: 64.3067 cm^3
• Polarizability: 24.993328 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B686985

A spiro-piperidine derivative used in the preparation of V1a receptor antagonists.