2-fluoro-6-(pyrrolidin-1-yl)pyridine-4-carbaldehyde

• ChemBase编号: 51565
• 分子式: C10H11FN2O
• 平均质量: 194.2055432
• 单一同位素质量: 194.0855412
• SMILES: c1c(nc(cc1C=O)N1CCCC1)F
• Canonical SMILES: O=Cc1cc(F)nc(c1)N1CCCC1
• InChI: InChI=1S/C10H11FN2O/c11-9-5-8(7-14)6-10(12-9)13-3-1-2-4-13/h5-7H,1-4H2
• InChIKey: QRFXSOBPZHNTNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-(pyrrolidin-1-yl)pyridine-4-carbaldehyde
• IUPAC传统名: 2-fluoro-6-(pyrrolidin-1-yl)pyridine-4-carbaldehyde
• 别名: 2-Fluoro-6-(pyrrolidin-1-yl)isonicotinaldehyde; 2-Fluoro-6-(pyrrolidin-1-yl)isonicotinaldehyde

登记号

• MDL号: MFCD15530263
• PubChem SID: 162056328
• PubChem CID: 46318080

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.113007
• LogD (pH = 7.4): 2.1130073
• Log P: 2.1130073
• 摩尔折射率: 53.9993 cm^3
• 极化性: 18.814333 Å^3
• 极化表面积: 33.2 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%
• Empirical Formula (Hill Notation): C10H11FN2O

详细说明

Sigma Aldrich - ADE000105

Other Notes
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