2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

• ChemBase编号: 112914
• 分子式: C4H4N2O3
• 平均质量: 128.08616
• 单一同位素质量: 128.022192
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C4H4N2O3/c7-3(8)2-1-5-4(9)6-2/h1H,(H,7,8)(H2,5,6,9)
• InChIKey: XJSWLMGZMRUNLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 2-oxo-1,3-dihydroimidazole-4-carboxylic acid
• 别名: 2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid; 2-Oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

登记号

• CAS号: 39828-47-2
• MDL号: MFCD01547735; MFCD20502484
• PubChem SID: 162097999
• PubChem CID: 1399872

理论计算性质

• Acid pKa: 3.0010083
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.2019067
• LogD (pH = 7.4): -4.2150216
• Log P: -0.7402487
• 摩尔折射率: 27.6499 cm^3
• 极化性: 10.226673 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 233 - 235 °C; 233 - 235°C
• 分配系数: -1.151
• 疏水性(logP): -0.193

产品相关信息

• 纯度: >97%; 95%; 95+%; 96%; 98%
• Empirical Formula (Hill Notation): C4H4N2O3

详细说明

Sigma Aldrich - CBR00002

Other Notes
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