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

• ChemBase编号: 54495
• 分子式: C9H6FIN2O2
• 平均质量: 320.0590132
• 单一同位素质量: 319.94580366
• SMILES: c1(c(nc2c(c1C(=O)OC)cc[nH]2)I)F
• Canonical SMILES: COC(=O)c1c(F)c(I)nc2c1cc[nH]2
• InChI: InChI=1S/C9H6FIN2O2/c1-15-9(14)5-4-2-3-12-8(4)13-7(11)6(5)10/h2-3H,1H3,(H,12,13)
• InChIKey: XTUBBAZQFJOUEB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18374131
• PubChem SID: 162059258
• PubChem CID: 50989111

理论计算性质

• Acid pKa: 14.074833
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3295085
• LogD (pH = 7.4): 2.3295083
• Log P: 2.3295085
• 摩尔折射率: 60.2525 cm^3
• 极化性: 23.610077 Å^3
• 极化表面积: 54.98 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): C9H6FIN2O2

详细说明

Sigma Aldrich - ADE001096

Other Notes
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