4-(5-bromopyridin-2-yl)piperazin-2-one

• ChemBase ID: 48659
• Molecular Formular: C9H10BrN3O
• Molecular Mass: 256.0992
• Monoisotopic Mass: 255.00072396
• SMILES: N1(c2ncc(cc2)Br)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1ccc(cn1)Br
• InChI: InChI=1S/C9H10BrN3O/c10-7-1-2-8(12-5-7)13-4-3-11-9(14)6-13/h1-2,5H,3-4,6H2,(H,11,14)
• InChIKey: PRWVYYWQDKWARZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561943
• PubChem SID: 162053422
• PubChem CID: 53409921

CALCULATED PROPERTIES

• Acid pKa: 12.811915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90525955
• LogD (pH = 7.4): 0.9494224
• Log P: 0.95001924
• Molar Refractivity: 57.1005 cm^3
• Polarizability: 21.33738 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