6-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 143695
• 分子式: C11H9NO3
• 平均质量: 203.19406
• 单一同位素质量: 203.05824315
• SMILES: Cc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-6-2-3-9-7(4-6)10(13)8(5-12-9)11(14)15/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: MBHYBSDKDMRZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 6-methyl-4-oxo-1H-quinoline-3-carboxylic acid
• 别名: 6-Methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; 6-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

登记号

• CAS号: 51726-39-7
• MDL号: MFCD01817588
• PubChem SID: 162237912
• PubChem CID: 253823

理论计算性质

• Acid pKa: 5.9221044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9144601
• LogD (pH = 7.4): 0.76046294
• Log P: 2.0505943
• 摩尔折射率: 56.1342 cm^3
• 极化性: 20.216084 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C11H9NO3

详细说明

Sigma Aldrich - CBR00427

Other Notes
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