1-[2-methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl]ethan-1-one

• ChemBase编号: 51554
• 分子式: C12H16N2O2
• 平均质量: 220.26764
• 单一同位素质量: 220.12117776
• SMILES: c1(c(nc(cc1)N1CCCC1)OC)C(=O)C
• Canonical SMILES: COc1nc(ccc1C(=O)C)N1CCCC1
• InChI: InChI=1S/C12H16N2O2/c1-9(15)10-5-6-11(13-12(10)16-2)14-7-3-4-8-14/h5-6H,3-4,7-8H2,1-2H3
• InChIKey: OTZBSFUABFFMTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl]ethan-1-one
• IUPAC传统名: 1-[2-methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl]ethanone
• 别名: 1-(2-Methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl)ethanone; 1-(2-Methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl)-ethanone; 1-(2-Methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl)ethanone

登记号

• MDL号: MFCD15530252
• PubChem SID: 162056317
• PubChem CID: 46318069

理论计算性质

• Acid pKa: 15.623924
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8558952
• LogD (pH = 7.4): 1.8582755
• Log P: 1.858306
• 摩尔折射率: 63.3637 cm^3
• 极化性: 23.472492 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 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): C12H16N2O2

详细说明

Sigma Aldrich - ADE000093

Other Notes
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