potassium 5-methyl-1,3,4-oxadiazole-2-carboxylate

• ChemBase编号: 136643
• 分子式: C4H3KN2O3
• 平均质量: 166.17652
• 单一同位素质量: 165.97807365
• SMILES: Cc1nnc(o1)C(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)c1nnc(o1)C.[K+]
• InChI: InChI=1S/C4H4N2O3.K/c1-2-5-6-3(9-2)4(7)8;/h1H3,(H,7,8);/q;+1/p-1
• InChIKey: BRHMYHXNUGVBCU-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 5-methyl-1,3,4-oxadiazole-2-carboxylate
• IUPAC传统名: potassium 5-methyl-1,3,4-oxadiazole-2-carboxylate
• 别名: 5-Methyl-1,3,4-oxadiazole-2-carboxylic acid potassium salt; Potassium 5-methyl-1,3,4-oxadiazole-2-carboxylate; Oxadiazole Potassim Salt; 5-Methyl-1,3,4-oxadiazole-2-carboxylic Acid, Potassium Salt

登记号

• CAS号: 888504-28-7
• MDL号: MFCD08060085
• PubChem SID: 162230913
• PubChem CID: 24820502

理论计算性质

• Acid pKa: 2.598464
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6973565
• LogD (pH = 7.4): -4.393984
• Log P: -0.8871219
• 摩尔折射率: 38.9948 cm^3
• 极化性: 9.736218 Å^3
• 极化表面积: 79.05 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

• 溶解度: Water
• 外观: Off-White Solid

产品相关信息

• 纯度: 95+%
• Empirical Formula (Hill Notation): C4H3KN2O3

详细说明

Sigma Aldrich - CBR01107

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Other Notes
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Toronto Research Chemicals - M320610

An intermediate in the preparation of HIV-integrase inhibitors

参考文献

• Summa, V., et al.: J. Med. Chem., 51, 5843 (2008)