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

• ChemBase编号: 50533
• 分子式: C9H11BrN4O2
• 平均质量: 287.11324
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-(5-bromo-3-nitropyridin-2-yl)piperazine
• IUPAC传统名: 1-(5-bromo-3-nitropyridin-2-yl)piperazine
• 别名: 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+%

登记号

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

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2658353
• LogD (pH = 7.4): 0.35494372
• Log P: 1.6308832
• 摩尔折射率: 63.3419 cm^3
• 极化性: 23.599749 Å^3
• 极化表面积: 71.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 89 - 90 °C; 89-90°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Light Sensitive
• TSCA收录: false

产品相关信息

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

详细说明

Sigma Aldrich - ADE000718

Other Notes
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