2-(4,5-dichloro-1H-imidazol-1-yl)-N'-hydroxyethanimidamide

• ChemBase编号: 82415
• 分子式: C5H6Cl2N4O
• 平均质量: 209.03334
• 单一同位素质量: 207.99186619
• SMILES: n1(c(c(Cl)nc1)Cl)C/C(=N/O)/N
• Canonical SMILES: N/C(=N\O)/Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C5H6Cl2N4O/c6-4-5(7)11(2-9-4)1-3(8)10-12/h2,12H,1H2,(H2,8,10)
• InChIKey: UPBRBPFKJJVGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dichloro-1H-imidazol-1-yl)-N'-hydroxyethanimidamide
• IUPAC传统名: 2-(4,5-dichloroimidazol-1-yl)-N'-hydroxyethanimidamide
• 别名: 2-(4,5-dichloro-1H-imidazol-1-yl)-N'-hydroxyethanimidamide

登记号

• MDL号: MFCD01763835
• PubChem SID: 162069534
• PubChem CID: 9582208

理论计算性质

• Acid pKa: 8.698693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.052144736
• LogD (pH = 7.4): -0.0629134
• Log P: -0.040583808
• 摩尔折射率: 46.4321 cm^3
• 极化性: 17.494864 Å^3
• 极化表面积: 76.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true