1-tert-butyl 3-methyl 4-formyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate

• ChemBase编号: 51657
• 分子式: C15H16N2O5
• 平均质量: 304.29794
• 单一同位素质量: 304.10592162
• SMILES: c1cnc2c(c1C=O)c(cn2C(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cn(c2c1c(C=O)ccn2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H16N2O5/c1-15(2,3)22-14(20)17-7-10(13(19)21-4)11-9(8-18)5-6-16-12(11)17/h5-8H,1-4H3
• InChIKey: GVFBOMUFVCYKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 3-methyl 4-formyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate
• IUPAC传统名: 1-tert-butyl 3-methyl 4-formylpyrrolo[2,3-b]pyridine-1,3-dicarboxylate
• 别名: 1-tert-Butyl 3-methyl 4-formyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate; 1-tert-Butyl 3-methyl 4-formyl-1H-pyrrolo[2,3-b]-pyridine-1,3-dicarboxylate; 1-tert-Butyl 3-methyl 4-formyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate

登记号

• CAS号: 1228666-48-5
• MDL号: MFCD16628245
• PubChem SID: 162056420
• PubChem CID: 49761613

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9308363
• LogD (pH = 7.4): 1.9308367
• Log P: 1.9308367
• 摩尔折射率: 78.249 cm^3
• 极化性: 30.316236 Å^3
• 极化表面积: 87.49 Å^2
• 可自由旋转的化学键: 5
• 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): C15H16N2O5

详细说明

Sigma Aldrich - ADE001042

Other Notes
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