2-methoxy-6-(pyrrolidin-1-yl)pyridine-3-carbaldehyde

• ChemBase编号: 51631
• 分子式: C11H14N2O2
• 平均质量: 206.24106
• 单一同位素质量: 206.1055277
• SMILES: c1(c(nc(cc1)N1CCCC1)OC)C=O
• Canonical SMILES: COc1nc(ccc1C=O)N1CCCC1
• InChI: InChI=1S/C11H14N2O2/c1-15-11-9(8-14)4-5-10(12-11)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: DUXXVGOFEXESLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-(pyrrolidin-1-yl)pyridine-3-carbaldehyde
• IUPAC传统名: 2-methoxy-6-(pyrrolidin-1-yl)pyridine-3-carbaldehyde
• 别名: 2-Methoxy-6-(pyrrolidin-1-yl)nicotinaldehyde; 2-Methoxy-6-(pyrrolidin-1-yl)nicotinaldehyde

登记号

• MDL号: MFCD15530302
• PubChem SID: 162056394
• PubChem CID: 46318165

理论计算性质

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.010467
• LogD (pH = 7.4): 2.0131269
• Log P: 2.013161
• 摩尔折射率: 59.5449 cm^3
• 极化性: 21.636415 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3

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): C11H14N2O2

详细说明

Sigma Aldrich - ADE000820

Other Notes
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