1-[4-(5-bromopyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 291027
• Molecular Formular: C11H14BrN3O
• Molecular Mass: 284.15236
• Monoisotopic Mass: 283.03202408
• SMILES: CC(=O)N1CCN(c2ncc(Br)cc2)CC1
• Canonical SMILES: Brc1ccc(nc1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C11H14BrN3O/c1-9(16)14-4-6-15(7-5-14)11-3-2-10(12)8-13-11/h2-3,8H,4-7H2,1H3
• InChIKey: QHIUYPWBDOIIAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(5-bromopyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(5-bromopyridin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 1-(4-(5-Bromopyridin-2-yl)piperazin-1-yl)ethanone

Database IDs

• CAS Number: 494771-76-5
• PubChem SID: 180676558
• PubChem CID: 21914468

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2476157
• LogD (pH = 7.4): 1.300126
• Log P: 1.3008413
• Molar Refractivity: 66.5873 cm^3
• Polarizability: 24.957544 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%