2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid hydrate

• ChemBase编号: 143719
• 分子式: C9H8N2O5
• 平均质量: 224.17022
• 单一同位素质量: 224.04332137
• SMILES: c1cc2c(cc1C(=O)O)[nH]c(=O)c(=O)[nH]2.O
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2.O
• InChI: InChI=1S/C9H6N2O4.H2O/c12-7-8(13)11-6-3-4(9(14)15)1-2-5(6)10-7;/h1-3H,(H,10,12)(H,11,13)(H,14,15);1H2
• InChIKey: SNNRHFUJGUGCQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid hydrate
• IUPAC传统名: 2,3-dioxo-1,4-dihydroquinoxaline-6-carboxylic acid hydrate
• 别名: 2,3-Dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid hydrate

登记号

• MDL号: MFCD13193826
• PubChem SID: 162237936
• PubChem CID: 53398833

理论计算性质

• Acid pKa: 4.005016
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2154835
• LogD (pH = 7.4): -2.8675337
• Log P: 0.2891893
• 摩尔折射率: 52.1914 cm^3
• 极化性: 18.168894 Å^3
• 极化表面积: 95.5 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): C9H8N2O5

详细说明

Sigma Aldrich - CBR00717

Other Notes
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