5-bromo-N-methyl-3-nitropyridin-2-amine

• ChemBase编号: 29719
• 分子式: C6H6BrN3O2
• 平均质量: 232.03474
• 单一同位素质量: 230.96433845
• SMILES: c1(cnc(c(c1)[N+](=O)[O-])NC)Br
• Canonical SMILES: [O-][N+](=O)c1cc(Br)cnc1NC
• InChI: InChI=1S/C6H6BrN3O2/c1-8-6-5(10(11)12)2-4(7)3-9-6/h2-3H,1H3,(H,8,9)
• InChIKey: KOPIJZGJPUGTHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-N-methyl-3-nitropyridin-2-amine
• IUPAC传统名: 5-bromo-N-methyl-3-nitropyridin-2-amine
• 别名: 5-Bromo-N-methyl-3-nitropyridin-2-amine; 5-Bromo-N-methyl-3-nitropyridin-2-amine; 5-BROMO-2-METHYLAMINO-3-NITROPYRIDINE

登记号

• CAS号: 70232-59-6
• MDL号: MFCD07375006
• PubChem SID: 160993026
• PubChem CID: 10868149

理论计算性质

• Acid pKa: 15.968475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1815438
• LogD (pH = 7.4): 2.1815457
• Log P: 2.181546
• 摩尔折射率: 48.3517 cm^3
• 极化性: 17.388096 Å^3
• 极化表面积: 68.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C6H6BrN3O2

详细说明

Sigma Aldrich - ADE000427

Other Notes
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