methyl 4,6-bis(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 64876
• 分子式: C11H6F6N2O2
• 平均质量: 312.1679592
• 单一同位素质量: 312.03334676
• SMILES: c1c(nc2[nH]c(cc2c1C(F)(F)F)C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1cc2c([nH]1)nc(cc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H6F6N2O2/c1-21-9(20)6-2-4-5(10(12,13)14)3-7(11(15,16)17)19-8(4)18-6/h2-3H,1H3,(H,18,19)
• InChIKey: UUATXEKVWVJEDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4,6-bis(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 4,6-bis(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: Methyl 4,6-bis(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate; Methyl 4,6-bis(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate; Methyl 4,6-bis(trifluoromethyl)-7-azaindole-2-carboxylate

登记号

• CAS号: 1146081-29-9
• MDL号: MFCD11982850
• PubChem SID: 162030615
• PubChem CID: 46779117

理论计算性质

• Acid pKa: 9.391023
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2867713
• LogD (pH = 7.4): 3.2829545
• Log P: 3.2868228
• 摩尔折射率: 58.4184 cm^3
• 极化性: 21.306648 Å^3
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%