(Z)-N'-hydroxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzene-1-carboximidamide

• ChemBase编号: 73430
• 分子式: C12H13N3O2S
• 平均质量: 263.31552
• 单一同位素质量: 263.07284767
• SMILES: O(c1ccc(cc1)/C(=N/O)/N)Cc1csc(n1)C
• Canonical SMILES: O/N=C(/c1ccc(cc1)OCc1csc(n1)C)\N
• InChI: InChI=1S/C12H13N3O2S/c1-8-14-10(7-18-8)6-17-11-4-2-9(3-5-11)12(13)15-16/h2-5,7,16H,6H2,1H3,(H2,13,15)
• InChIKey: QHRPKGPTUYZTBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N'-hydroxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzene-1-carboximidamide; N'-hydroxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzene-1-carboximidamide
• IUPAC传统名: (Z)-N'-hydroxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzene-1-carboximidamide; N'-hydroxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzenecarboximidamide
• 别名: 4-(2-Methylthiazol-4-ylmethoxy)benzamidoxime; N'-Hydroxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzenecarboximidamide

登记号

• CAS号: 306935-19-3
• MDL号: MFCD00830779
• PubChem SID: 162038350
• PubChem CID: 9582192

理论计算性质

• Acid pKa: 9.459311
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0911113
• LogD (pH = 7.4): 1.3116226
• Log P: 1.3206638
• 摩尔折射率: 69.2829 cm^3
• 极化性: 26.389282 Å^3
• 极化表面积: 80.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 190-192°C

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95%