2-fluoro-4-(1,3-oxazol-5-yl)-6-(pyrrolidin-1-yl)pyridine

• ChemBase编号: 51572
• 分子式: C12H12FN3O
• 平均质量: 233.2415832
• 单一同位素质量: 233.09644024
• SMILES: c1c(nc(cc1c1cnco1)N1CCCC1)F
• Canonical SMILES: Fc1nc(cc(c1)c1cnco1)N1CCCC1
• InChI: InChI=1S/C12H12FN3O/c13-11-5-9(10-7-14-8-17-10)6-12(15-11)16-3-1-2-4-16/h5-8H,1-4H2
• InChIKey: QNXFTNGMBGFVPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-4-(1,3-oxazol-5-yl)-6-(pyrrolidin-1-yl)pyridine
• IUPAC传统名: 2-fluoro-4-(1,3-oxazol-5-yl)-6-(pyrrolidin-1-yl)pyridine
• 别名: 5-(2-Fluoro-6-(pyrrolidin-1-yl)pyridin-4-yl)oxazole; 5-(2-Fluoro-6-(pyrrolidin-1-yl)pyridin-4-yl)-oxazole; 5-(2-Fluoro-6-(pyrrolidin-1-yl)pyridin-4-yl)oxazole

登记号

• MDL号: MFCD16628212
• PubChem SID: 162056335
• PubChem CID: 49761564

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9096179
• LogD (pH = 7.4): 1.9096227
• Log P: 1.9096227
• 摩尔折射率: 63.1384 cm^3
• 极化性: 23.811646 Å^3
• 极化表面积: 42.16 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): C12H12FN3O

详细说明

Sigma Aldrich - ADE000112

Other Notes
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