(E)-N'-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)ethenimidamide

• ChemBase编号: 251867
• 分子式: C6H9N3OS
• 平均质量: 171.22016
• 单一同位素质量: 171.04663292
• SMILES: n1c(scc1C)C/C(=N\O)/N
• Canonical SMILES: Cc1csc(n1)C/C(=N\O)/N
• InChI: InChI=1S/C6H9N3OS/c1-4-3-11-6(8-4)2-5(7)9-10/h3,10H,2H2,1H3,(H2,7,9)
• InChIKey: WHPVEWYQDWITBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N'-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)ethenimidamide; (E)-N'-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide
• IUPAC传统名: (E)-N'-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)ethenimidamide; (E)-N'-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide
• 别名: (1E)-N'-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide; (E)-N'-hydroxy-2-(4-methylthiazol-2-yl)acetimidamide

登记号

• CAS号: 875164-25-3
• MDL号: MFCD07838438
• PubChem SID: 164307777
• PubChem CID: 8899750

理论计算性质

• Acid pKa: 10.264771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.53543234
• LogD (pH = 7.4): 0.019701896
• Log P: 0.03840578
• 摩尔折射率: 42.4087 cm^3
• 极化性: 16.110596 Å^3
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 126 - 128°C
• 疏水性(logP): 0.2

产品相关信息

• 纯度: 95%; 98%