tert-butyl 5-methoxy-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

• ChemBase编号: 23822
• 分子式: C13H16N2O3
• 平均质量: 248.27774
• 单一同位素质量: 248.11609238
• SMILES: c1(cnc2c(c1)ccn2C(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cnc2c(c1)ccn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16N2O3/c1-13(2,3)18-12(16)15-6-5-9-7-10(17-4)8-14-11(9)15/h5-8H,1-4H3
• InChIKey: VHFWDIPVJZAJHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 5-methoxy-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
• IUPAC传统名: tert-butyl 5-methoxypyrrolo[2,3-b]pyridine-1-carboxylate
• 别名: 5-Methoxy-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester; 5-Methoxy-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester

登记号

• CAS号: 928653-83-2
• MDL号: MFCD08741547
• PubChem SID: 160987129
• PubChem CID: 24229247

理论计算性质

• LogD (pH = 7.4): 2.0571861
• Log P: 2.0571861
• 摩尔折射率: 66.1029 cm^3
• 极化性: 26.448723 Å^3
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0571826

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): C13H16N2O3

详细说明

Sigma Aldrich - ADE000932

Other Notes
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