2-(7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid

• ChemBase编号: 143672
• 分子式: C11H11NO3
• 平均质量: 205.20994
• 单一同位素质量: 205.07389322
• SMILES: Cc1cccc2c1NC(=O)C2CC(=O)O
• Canonical SMILES: Cc1cccc2c1NC(=O)C2CC(=O)O
• InChI: InChI=1S/C11H11NO3/c1-6-3-2-4-7-8(5-9(13)14)11(15)12-10(6)7/h2-4,8H,5H2,1H3,(H,12,15)(H,13,14)
• InChIKey: WUUIYXLJVZVXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
• IUPAC传统名: (7-methyl-2-oxo-1,3-dihydroindol-3-yl)acetic acid
• 别名: (7-Methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid; (7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid

登记号

• CAS号: 959241-61-3
• MDL号: MFCD09864619
• PubChem SID: 162237889
• PubChem CID: 45791297

理论计算性质

• Acid pKa: 4.1782537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0865029
• LogD (pH = 7.4): -1.7953503
• Log P: 1.2527847
• 摩尔折射率: 55.467 cm^3
• 极化性: 20.47086 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C11H11NO3

详细说明

Sigma Aldrich - CBR00505

Other Notes
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