1,3-dimethyl 5-methyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate

• ChemBase编号: 50648
• 分子式: C12H12N2O4
• 平均质量: 248.23468
• 单一同位素质量: 248.07970687
• SMILES: c1(cnc2c(c1)c(cn2C(=O)OC)C(=O)OC)C
• Canonical SMILES: COC(=O)c1cn(c2c1cc(C)cn2)C(=O)OC
• InChI: InChI=1S/C12H12N2O4/c1-7-4-8-9(11(15)17-2)6-14(12(16)18-3)10(8)13-5-7/h4-6H,1-3H3
• InChIKey: FIFRDIXJBJVLRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 5-methyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate
• IUPAC传统名: 1,3-dimethyl 5-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxylate
• 别名: Dimethyl 5-methyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate; Dimethyl 5-methyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate

登记号

• CAS号: 1198106-53-4
• MDL号: MFCD13563096
• PubChem SID: 162055411
• PubChem CID: 46318194

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6777446
• LogD (pH = 7.4): 1.6777954
• Log P: 1.677796
• 摩尔折射率: 62.9006 cm^3
• 极化性: 24.63972 Å^3
• 极化表面积: 70.42 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): C12H12N2O4

详细说明

Sigma Aldrich - ADE001047

Other Notes
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