4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid

• ChemBase编号: 2140
• 分子式: C3H2N2O4
• 平均质量: 130.05898
• 单一同位素质量: 130.00145655
• SMILES: OC(=O)c1nonc1O
• Canonical SMILES: OC(=O)c1nonc1O
• InChI: InChI=1S/C3H2N2O4/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)
• InChIKey: IBRWUZLLHSXPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid
• IUPAC传统名: 4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid
• 别名: 4-Hydroxy-furazan-3-carboxylic acid; 4-Hydroxy-1,2,5-Oxadiazole-3-Carboxylic Acid

登记号

• MDL号: MFCD00604387
• PubChem SID: 160965594; 46505730
• PubChem CID: 448650

理论计算性质

JChem

• Acid pKa: 3.4046862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0576425
• LogD (pH = 7.4): -4.5381494
• Log P: 0.5464165
• 摩尔折射率: 25.6072 cm^3
• 极化性: 8.891626 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.34
• LOG S: -0.45
• 溶解度: 4.65e+01 g/l

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

详细说明

DrugBank - DB02401

Drug information: experimental