4-chloro-5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde

• ChemBase编号: 65661
• 分子式: C8H3ClFIN2O
• 平均质量: 324.4780932
• 单一同位素质量: 323.89626663
• SMILES: c1(c(nc2c(c1Cl)c(c[nH]2)I)C=O)F
• Canonical SMILES: O=Cc1nc2[nH]cc(c2c(c1F)Cl)I
• InChI: InChI=1S/C8H3ClFIN2O/c9-6-5-3(11)1-12-8(5)13-4(2-14)7(6)10/h1-2H,(H,12,13)
• InChIKey: OMDLQPQCJCSMFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde
• IUPAC传统名: 4-chloro-5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde
• 别名: 4-Chloro-5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde; 4-Chloro-5-fluoro-3-iodo-1H-pyrrolo-[2,3-b]pyridine-6-carbaldehyde; 4-Chloro-5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde

登记号

• MDL号: MFCD20487001
• PubChem SID: 162031400
• PubChem CID: 50989419

理论计算性质

• Acid pKa: 12.822389
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2845337
• LogD (pH = 7.4): 3.2845323
• Log P: 3.284534
• 摩尔折射率: 59.5227 cm^3
• 极化性: 22.996342 Å^3
• 极化表面积: 45.75 Å^2
• 可自由旋转的化学键: 1
• 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): C8H3ClFIN2O

详细说明

Sigma Aldrich - ADE001132

Other Notes
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