4-(5-bromo-4-methylpyridin-2-yl)piperazin-2-one

• ChemBase ID: 48301
• Molecular Formular: C10H12BrN3O
• Molecular Mass: 270.12578
• Monoisotopic Mass: 269.01637402
• SMILES: c1(N2CC(=O)NCC2)ncc(c(c1)C)Br
• Canonical SMILES: O=C1NCCN(C1)c1ncc(c(c1)C)Br
• InChI: InChI=1S/C10H12BrN3O/c1-7-4-9(13-5-8(7)11)14-3-2-12-10(15)6-14/h4-5H,2-3,6H2,1H3,(H,12,15)
• InChIKey: LOZWPOBNWQUWSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromo-4-methylpyridin-2-yl)piperazin-2-one
• IUPAC Traditional name: 4-(5-bromo-4-methylpyridin-2-yl)piperazin-2-one
• Synonyms: 4-(5-Bromo-4-methyl-2-pyridinyl)-2-piperazinone

Database IDs

• MDL Number: MFCD13561801
• PubChem SID: 162053064
• PubChem CID: 53409923

CALCULATED PROPERTIES

• Acid pKa: 12.965368
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1830055
• LogD (pH = 7.4): 1.4583553
• Log P: 1.4634407
• Molar Refractivity: 62.1417 cm^3
• Polarizability: 23.075348 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false