3-(benzyloxy)-2-bromo-6-(1,3-oxazol-5-yl)pyridine

• ChemBase编号: 51584
• 分子式: C15H11BrN2O2
• 平均质量: 331.16404
• 单一同位素质量: 330.0003896
• SMILES: c1c(nc(c(c1)OCc1ccccc1)Br)c1cnco1
• Canonical SMILES: Brc1nc(ccc1OCc1ccccc1)c1cnco1
• InChI: InChI=1S/C15H11BrN2O2/c16-15-13(19-9-11-4-2-1-3-5-11)7-6-12(18-15)14-8-17-10-20-14/h1-8,10H,9H2
• InChIKey: SNEXISSXLANPHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzyloxy)-2-bromo-6-(1,3-oxazol-5-yl)pyridine
• IUPAC传统名: 3-(benzyloxy)-2-bromo-6-(1,3-oxazol-5-yl)pyridine
• 别名: 5-(5-(Benzyloxy)-6-bromopyridin-2-yl)oxazole; 5-(5-(Benzyloxy)-6-bromopyridin-2-yl)oxazole

登记号

• MDL号: MFCD16628221
• PubChem SID: 162056347
• PubChem CID: 49761572

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1916165
• LogD (pH = 7.4): 3.191618
• Log P: 3.191618
• 摩尔折射率: 78.793 cm^3
• 极化性: 31.261368 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 4
• 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): C15H11BrN2O2

详细说明

Sigma Aldrich - ADE000124

Other Notes
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