4-bromo-2-tert-butyl-6-iodo-[1,3]oxazolo[4,5-c]pyridine-7-carbaldehyde

• ChemBase编号: 65564
• 分子式: C11H10BrIN2O2
• 平均质量: 409.01777
• 单一同位素质量: 407.89703757
• SMILES: c1(c(nc(c2c1oc(n2)C(C)(C)C)Br)I)C=O
• Canonical SMILES: O=Cc1c(I)nc(c2c1oc(n2)C(C)(C)C)Br
• InChI: InChI=1S/C11H10BrIN2O2/c1-11(2,3)10-14-6-7(17-10)5(4-16)9(13)15-8(6)12/h4H,1-3H3
• InChIKey: XRXFXUXNVUVNMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-2-tert-butyl-6-iodo-[1,3]oxazolo[4,5-c]pyridine-7-carbaldehyde
• IUPAC传统名: 4-bromo-2-tert-butyl-6-iodo-[1,3]oxazolo[4,5-c]pyridine-7-carbaldehyde
• 别名: 4-Bromo-2-(tert-butyl)-6-iodooxazolo[4,5-c]pyridine-7-carbaldehyde; 4-Bromo-2-(tert-butyl)-6-iodooxazolo-[4,5-c]pyridine-7-carbaldehyde; 4-Bromo-2-(tert-butyl)-6-iodooxazolo[4,5-c]pyridine-7-carbaldehyde

登记号

• MDL号: MFCD20487000
• PubChem SID: 162031303
• PubChem CID: 50986350

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6731033
• LogD (pH = 7.4): 3.6731033
• Log P: 3.6731033
• 摩尔折射率: 76.8289 cm^3
• 极化性: 30.485483 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): C11H10BrIN2O2

详细说明

Sigma Aldrich - ADE000084

Other Notes
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