2-methyl-1H-imidazole-5-sulfonic acid

• ChemBase编号: 173827
• 分子式: C4H6N2O3S
• 平均质量: 162.16704
• 单一同位素质量: 162.00991306
• SMILES: c1nc([nH]c1S(=O)(=O)O)C
• Canonical SMILES: Cc1ncc([nH]1)S(=O)(=O)O
• InChI: InChI=1S/C4H6N2O3S/c1-3-5-2-4(6-3)10(7,8)9/h2H,1H3,(H,5,6)(H,7,8,9)
• InChIKey: KBABESTUFQOTNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1H-imidazole-5-sulfonic acid; 2-methyl-1H-imidazole-4-sulfonic acid
• IUPAC传统名: 2-methyl-3H-imidazole-4-sulfonic acid; 2-methyl-1H-imidazole-4-sulfonic acid
• 别名: 2-Methyl-4-imidazolesulfonic Acid; 2-Methyl-1H-imidazole-5-sulfonic Acid; 2-methylimidazole-4-sulfonic acid

登记号

• CAS号: 34916-84-2; 861346-39-6
• PubChem SID: 164229737
• PubChem CID: 22139905

理论计算性质

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: -4.5809627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7137034
• LogD (pH = 7.4): -2.625129
• Log P: -3.0023606
• 摩尔折射率: 34.3895 cm^3
• 极化性: 13.70495 Å^3
• 极化表面积: 83.05 Å^2

分子性质

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - M313020

A sulfonated derivative of imidazole; a potential basis for tyrosine-kinase inhibitors and antibiotics that may be helpful in treatment of patient with cancer.

参考文献

• Baroniya, S. et al.: Pharm. Sin., 1, 172 (2010)
• Sadek, B.: Pharm. Chem., 3, 410 (2010)