1-(5-bromo-3-nitropyridin-2-yl)piperazine

• ChemBase ID: 50533
• Molecular Formular: C9H11BrN4O2
• Molecular Mass: 287.11324
• Monoisotopic Mass: 286.00653761
• SMILES: c1(cnc(c(c1)[N+](=O)[O-])N1CCNCC1)Br
• Canonical SMILES: Brc1cnc(c(c1)[N+](=O)[O-])N1CCNCC1
• InChI: InChI=1S/C9H11BrN4O2/c10-7-5-8(14(15)16)9(12-6-7)13-3-1-11-2-4-13/h5-6,11H,1-4H2
• InChIKey: KEICYYFEZSTEIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-3-nitropyridin-2-yl)piperazine
• IUPAC Traditional name: 1-(5-bromo-3-nitropyridin-2-yl)piperazine
• Synonyms: 1-(5-Bromo-3-nitropyridin-2-yl)piperazine; 1-(5-Bromo-3-nitropyridin-2-yl)piperazine; 1-(5-bromo-3-nitro-2-pyridinyl)piperazine; 5-Bromo-3-nitro-2-(piperazin-1-yl)pyridine; 1-(5-Bromo-3-nitropyridin-2-yl)piperazine 95+%

Database IDs

• MDL Number: MFCD13176633
• PubChem SID: 162055296
• PubChem CID: 46318092

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2658353
• LogD (pH = 7.4): 0.35494372
• Log P: 1.6308832
• Molar Refractivity: 63.3419 cm^3
• Polarizability: 23.599749 Å^3
• Polar Surface Area: 71.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 90 °C; 89-90°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C9H11BrN4O2

DETAILS

Sigma Aldrich - ADE000718

Other Notes
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