3-bromo-2-fluoro-6-(pyrrolidin-1-yl)pyridine

• ChemBase编号: 51563
• 分子式: C9H10BrFN2
• 平均质量: 245.0915032
• 单一同位素质量: 244.00113855
• SMILES: c1(c(nc(cc1)N1CCCC1)F)Br
• Canonical SMILES: Fc1nc(ccc1Br)N1CCCC1
• InChI: InChI=1S/C9H10BrFN2/c10-7-3-4-8(12-9(7)11)13-5-1-2-6-13/h3-4H,1-2,5-6H2
• InChIKey: LMZXGFVWFGHXJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-2-fluoro-6-(pyrrolidin-1-yl)pyridine
• IUPAC传统名: 3-bromo-2-fluoro-6-(pyrrolidin-1-yl)pyridine
• 别名: 3-Bromo-2-fluoro-6-(pyrrolidin-1-yl)pyridine; 3-Bromo-2-fluoro-6-(pyrrolidin-1-yl)pyridine

登记号

• MDL号: MFCD15530261
• PubChem SID: 162056326
• PubChem CID: 46318078

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1692574
• LogD (pH = 7.4): 3.1692574
• Log P: 3.1692574
• 摩尔折射率: 55.0381 cm^3
• 极化性: 19.834208 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 1
• 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%
• Empirical Formula (Hill Notation): C9H10BrFN2

详细说明

Sigma Aldrich - ADE000103

Other Notes
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