4-bromo-2-tert-butyl-[1,3]oxazolo[4,5-c]pyridine-7-carbaldehyde

• ChemBase编号: 65560
• 分子式: C11H11BrN2O2
• 平均质量: 283.12124
• 单一同位素质量: 282.0003896
• SMILES: c1(cnc(c2c1oc(n2)C(C)(C)C)Br)C=O
• Canonical SMILES: O=Cc1cnc(c2c1oc(n2)C(C)(C)C)Br
• InChI: InChI=1S/C11H11BrN2O2/c1-11(2,3)10-14-7-8(16-10)6(5-15)4-13-9(7)12/h4-5H,1-3H3
• InChIKey: TYSYQBDXMCLVLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-2-tert-butyl-[1,3]oxazolo[4,5-c]pyridine-7-carbaldehyde
• IUPAC传统名: 4-bromo-2-tert-butyl-[1,3]oxazolo[4,5-c]pyridine-7-carbaldehyde
• 别名: 4-Bromo-2-(tert-butyl)oxazolo[4,5-c]pyridine-7-carbaldehyde; 4-Bromo-2-(tert-butyl)oxazolo-[4,5-c]pyridine-7-carbaldehyde; 4-Bromo-2-(tert-butyl)oxazolo[4,5-c]pyridine-7-carbaldehyde

登记号

• MDL号: MFCD20487026
• PubChem SID: 162031299
• PubChem CID: 50986351

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7115712
• LogD (pH = 7.4): 2.7115712
• Log P: 2.7115712
• 摩尔折射率: 63.7583 cm^3
• 极化性: 25.012037 Å^3
• 极化表面积: 55.99 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

• Empirical Formula (Hill Notation): C11H11BrN2O2

详细说明

Sigma Aldrich - ADE000080

Other Notes
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