(Z)-N'-hydroxy-1H-1,3-benzodiazole-5-carboximidamide

• ChemBase编号: 308943
• 分子式: C8H8N4O
• 平均质量: 176.17532
• 单一同位素质量: 176.0698109
• SMILES: n1c2cc(/C(=N/O)/N)ccc2[nH]c1
• Canonical SMILES: O/N=C(/c1ccc2c(c1)nc[nH]2)\N
• InChI: InChI=1S/C8H8N4O/c9-8(12-13)5-1-2-6-7(3-5)11-4-10-6/h1-4,13H,(H2,9,12)(H,10,11)
• InChIKey: SOHZNRZEBBMFNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N'-hydroxy-1H-1,3-benzodiazole-5-carboximidamide
• IUPAC传统名: (Z)-N'-hydroxy-1H-1,3-benzodiazole-5-carboximidamide
• 别名: N'-hydroxy-1H-benzimidazole-5-carboximidamide

登记号

• CAS号: 939999-63-0
• MDL号: MFCD13188575

理论计算性质

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.03890579
• LogD (pH = 7.4): 0.16833021
• Log P: 0.17679074
• 摩尔折射率: 47.9907 cm^3
• 极化性: 19.023067 Å^3
• 极化表面积: 87.29 Å^2