5-bromo-7-chloro-3-iodo-1H-pyrrolo[2,3-c]pyridine

• ChemBase编号: 65658
• 分子式: C7H3BrClIN2
• 平均质量: 357.37359
• 单一同位素质量: 355.82128579
• SMILES: c1(nc(c2c(c1)c(c[nH]2)I)Cl)Br
• Canonical SMILES: Brc1nc(Cl)c2c(c1)c(I)c[nH]2
• InChI: InChI=1S/C7H3BrClIN2/c8-5-1-3-4(10)2-11-6(3)7(9)12-5/h1-2,11H
• InChIKey: KPXPLYILWAAZFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-7-chloro-3-iodo-1H-pyrrolo[2,3-c]pyridine
• IUPAC传统名: 5-bromo-7-chloro-3-iodo-1H-pyrrolo[2,3-c]pyridine
• 别名: 5-Bromo-7-chloro-3-iodo-1H-pyrrolo[2,3-c]pyridine; 5-Bromo-7-chloro-3-iodo-1H-pyrrolo[2,3-c]pyridine

登记号

• MDL号: MFCD20487028
• PubChem SID: 162031397
• PubChem CID: 50988843

理论计算性质

• Acid pKa: 12.066929
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.5817761
• LogD (pH = 7.4): 3.5817673
• Log P: 3.5817764
• 摩尔折射率: 62.6812 cm^3
• 极化性: 24.885553 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 0
• 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): C7H3BrClIN2

详细说明

Sigma Aldrich - ADE001129

Other Notes
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