methyl 3-{1H-pyrrolo[2,3-b]pyridin-5-yl}prop-2-enoate

• ChemBase编号: 22310
• 分子式: C11H10N2O2
• 平均质量: 202.2093
• 单一同位素质量: 202.07422757
• SMILES: C(=O)(/C=C/c1cc2c(nc1)[nH]cc2)OC
• Canonical SMILES: COC(=O)/C=C/c1cnc2c(c1)cc[nH]2
• InChI: InChI=1S/C11H10N2O2/c1-15-10(14)3-2-8-6-9-4-5-12-11(9)13-7-8/h2-7H,1H3,(H,12,13)/b3-2+
• InChIKey: SWDITGRTPKJPDC-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{1H-pyrrolo[2,3-b]pyridin-5-yl}prop-2-enoate; methyl (2E)-3-{1H-pyrrolo[2,3-b]pyridin-5-yl}prop-2-enoate
• IUPAC传统名: methyl 3-{1H-pyrrolo[2,3-b]pyridin-5-yl}prop-2-enoate; methyl (2E)-3-{1H-pyrrolo[2,3-b]pyridin-5-yl}prop-2-enoate
• 别名: 3-(1H-Pyrrolo[2,3-b]pyridin-5-yl)-acrylic acid methyl ester; 3-(1H-Pyrrolo[2,3-b]pyridin-5-yl)-acrylic acid methyl ester

登记号

• CAS号: 945029-05-0
• MDL号: MFCD09260185
• PubChem SID: 160985617
• PubChem CID: 24229251

理论计算性质

• Acid pKa: 15.568665
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7465634
• LogD (pH = 7.4): 1.7636423
• Log P: 1.7638652
• 摩尔折射率: 56.7112 cm^3
• 极化性: 21.933321 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

理化性质

• 熔点: 192-193°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 99%
• Empirical Formula (Hill Notation): C11H10N2O2

详细说明

Sigma Aldrich - ADE000941

Other Notes
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