2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)-2-sulfopropanoic acid

• ChemBase编号: 177924
• 分子式: C13H14N2O6S
• 平均质量: 326.32506
• 单一同位素质量: 326.05725718
• SMILES: C1(C(=NN(C1=O)c1ccccc1)C)C(C)(S(=O)(=O)O)C(=O)O
• Canonical SMILES: CC1=NN(C(=O)C1C(S(=O)(=O)O)(C(=O)O)C)c1ccccc1
• InChI: InChI=1S/C13H14N2O6S/c1-8-10(13(2,12(17)18)22(19,20)21)11(16)15(14-8)9-6-4-3-5-7-9/h3-7,10H,1-2H3,(H,17,18)(H,19,20,21)
• InChIKey: QPTXNUZKOOCRLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)-2-sulfopropanoic acid
• IUPAC传统名: 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-sulfopropanoic acid
• 别名: 4,5-Dihydro-α,3-dimethyl-5-oxo-1-phenyl-α-sulfo-1H-pyrazole-4-acetic Acid; 4-(1-Sulfo-1-carboxylethyl) Edaravone

登记号

• CAS号: 1357477-99-6
• PubChem SID: 164233834
• PubChem CID: 71464204

理论计算性质

• Acid pKa: -1.1838034
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.5060437
• LogD (pH = 7.4): -4.844359
• Log P: -0.28525987
• 摩尔折射率: 75.0265 cm^3
• 极化性: 29.748968 Å^3
• 极化表面积: 124.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - S689270

4-(1-Sulfo-1-carboxylethyl) Edaravone is an impurity of Edaravone (E335000).