(Z)-N-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethylidene]hydroxylamine hydrochloride

• ChemBase编号: 257373
• 分子式: C12H14ClN3O
• 平均质量: 251.71206
• 单一同位素质量: 251.08253976
• SMILES: n1c(c([nH]c1c1ccccc1)C)/C(=N\O)/C.Cl
• Canonical SMILES: O/N=C(\c1nc([nH]c1C)c1ccccc1)/C.Cl
• InChI: InChI=1S/C12H13N3O.ClH/c1-8-11(9(2)15-16)14-12(13-8)10-6-4-3-5-7-10;/h3-7,16H,1-2H3,(H,13,14);1H/b15-9-
• InChIKey: DGXJNWLANWDENP-SOCRLDLMSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethylidene]hydroxylamine hydrochloride
• IUPAC传统名: (Z)-N-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethylidene]hydroxylamine hydrochloride
• 别名: 1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethanone oxime hydrochloride

登记号

• MDL号: MFCD11505407
• PubChem SID: 164313283
• PubChem CID: 42959081

理论计算性质

• Acid pKa: 9.801582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7319716
• LogD (pH = 7.4): 1.8940727
• Log P: 2.032085
• 摩尔折射率: 73.1166 cm^3
• 极化性: 24.267445 Å^3
• 极化表面积: 61.27 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

• 疏水性(logP): 0.815

产品相关信息

• 纯度: 95%