1-(5-bromopyridine-3-carbonyl)piperazine

• ChemBase ID: 44621
• Molecular Formular: C10H12BrN3O
• Molecular Mass: 270.12578
• Monoisotopic Mass: 269.01637402
• SMILES: C(=O)(c1cc(Br)cnc1)N1CCNCC1
• Canonical SMILES: Brc1cncc(c1)C(=O)N1CCNCC1
• InChI: InChI=1S/C10H12BrN3O/c11-9-5-8(6-13-7-9)10(15)14-3-1-12-2-4-14/h5-7,12H,1-4H2
• InChIKey: LRCQANGFZMRSDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyridine-3-carbonyl)piperazine
• IUPAC Traditional name: 1-(5-bromopyridine-3-carbonyl)piperazine
• Synonyms: (5-Bromo-3-pyridinyl)(piperazino)methanone

Database IDs

• CAS Number: 1017782-91-0
• MDL Number: MFCD09972258
• PubChem SID: 162049384
• PubChem CID: 25918922

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9877274
• LogD (pH = 7.4): -0.27373195
• Log P: 0.2863901
• Molar Refractivity: 61.1511 cm^3
• Polarizability: 23.300396 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 80 °C; 79-80°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%