6-bromo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-one

• ChemBase ID: 68341
• Molecular Formular: C13H14BrNO2
• Molecular Mass: 296.15976
• Monoisotopic Mass: 295.02079069
• SMILES: C12(CC(=O)c3cc(ccc3O1)Br)CCNCC2
• Canonical SMILES: Brc1ccc2c(c1)C(=O)CC1(O2)CCNCC1
• InChI: InChI=1S/C13H14BrNO2/c14-9-1-2-12-10(7-9)11(16)8-13(17-12)3-5-15-6-4-13/h1-2,7,15H,3-6,8H2
• InChIKey: HTOKNOIQHUEHNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-one
• IUPAC Traditional name: 6-bromo-3H-spiro[1-benzopyran-2,4'-piperidine]-4-one
• Synonyms: 6-Bromospiro[chroman-2,4'-piperidin]-4-one

Database IDs

• CAS Number: 690632-08-7
• MDL Number: MFCD09262414
• PubChem SID: 162034072
• PubChem CID: 2794778

CALCULATED PROPERTIES

• Acid pKa: 14.159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.549622
• LogD (pH = 7.4): -0.61460465
• Log P: 1.6478434
• Molar Refractivity: 68.7331 cm^3
• Polarizability: 26.812195 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%