4-methyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

• ChemBase编号: 54553
• 分子式: C9H7F3N2
• 平均质量: 200.1604896
• 单一同位素质量: 200.05613289
• SMILES: c1(cnc2c(c1C)cc[nH]2)C(F)(F)F
• Canonical SMILES: FC(c1cnc2c(c1C)cc[nH]2)(F)F
• InChI: InChI=1S/C9H7F3N2/c1-5-6-2-3-13-8(6)14-4-7(5)9(10,11)12/h2-4H,1H3,(H,13,14)
• InChIKey: BNRHXVANPMHJQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC传统名: 4-methyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
• 别名: 4-Methyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine; 4-Methyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

登记号

• MDL号: MFCD18374147
• PubChem SID: 162059316
• PubChem CID: 50987699

理论计算性质

• Acid pKa: 15.202333
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.5890815
• LogD (pH = 7.4): 2.6127553
• Log P: 2.6130674
• 摩尔折射率: 45.9551 cm^3
• 极化性: 16.85562 Å^3
• 极化表面积: 28.68 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): C9H7F3N2

详细说明

Sigma Aldrich - ADE001113

Other Notes
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