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

• ChemBase编号: 54558
• 分子式: C10H7F3N2O2
• 平均质量: 244.1699896
• 单一同位素质量: 244.04596213
• SMILES: c1(cnc2c(c1C(=O)OC)cc[nH]2)C(F)(F)F
• Canonical SMILES: COC(=O)c1c2cc[nH]c2ncc1C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O2/c1-17-9(16)7-5-2-3-14-8(5)15-4-6(7)10(11,12)13/h2-4H,1H3,(H,14,15)
• InChIKey: YPPUPUYHVWZLJX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18374150
• PubChem SID: 162059321
• PubChem CID: 50989112

理论计算性质

• Acid pKa: 14.10954
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1030664
• LogD (pH = 7.4): 2.103122
• Log P: 2.103123
• 摩尔折射率: 52.9392 cm^3
• 极化性: 19.68058 Å^3
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 3
• 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): C10H7F3N2O2

详细说明

Sigma Aldrich - ADE001116

Other Notes
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