3,5-dibromo-1,4-dihydropyridin-4-one

• ChemBase ID: 89240
• Molecular Formular: C5H3Br2NO
• Molecular Mass: 252.89142
• Monoisotopic Mass: 250.85813772
• SMILES: [nH]1cc(c(=O)c(c1)Br)Br
• Canonical SMILES: Brc1c[nH]cc(c1=O)Br
• InChI: InChI=1S/C5H3Br2NO/c6-3-1-8-2-4(7)5(3)9/h1-2H,(H,8,9)
• InChIKey: MXBBVOSRBZCCOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3,5-dibromo-1H-pyridin-4-one
• Synonyms: 3,5-Dibromo-1,4-dihydropyridin-4-one; 3,5-Dibromo-1H-pyridin-4-one

Database IDs

• CAS Number: 28419-11-6
• MDL Number: MFCD00955615
• PubChem SID: 162076122
• PubChem CID: 99252

CALCULATED PROPERTIES

• Acid pKa: 8.055893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9235905
• LogD (pH = 7.4): 1.8426248
• Log P: 1.9247389
• Molar Refractivity: 42.835 cm^3
• Polarizability: 15.963 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.768

Product Information

• Purity: 95+%