(Z)-1-(2-chloro-1-phenylethylidene)-2-(2,4-dinitrophenyl)hydrazine

• ChemBase编号: 3355
• 分子式: C14H11ClN4O4
• 平均质量: 334.71454
• 单一同位素质量: 334.04688253
• SMILES: [O-][N+](=O)c1cc(c(N/N=C(\CCl)/c2ccccc2)cc1)[N+](=O)[O-]
• Canonical SMILES: ClC/C(=N\Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/c1ccccc1
• InChI: InChI=1S/C14H11ClN4O4/c15-9-13(10-4-2-1-3-5-10)17-16-12-7-6-11(18(20)21)8-14(12)19(22)23/h1-8,16H,9H2/b17-13+
• InChIKey: HNLCJXKVYWWDTN-GHRIWEEISA-N

名称和登记号

名称

• IUPAC标准名: (Z)-1-(2-chloro-1-phenylethylidene)-2-(2,4-dinitrophenyl)hydrazine
• IUPAC传统名: @vanoxerine
• 商标名: Acetophenone, 2-chloro-, 2,4-(dinitrophenyl)hydrazone; Ethanone, 2-chloro-1-phenyl-, (2,4-dinitrophenyl)hydrazone
• 别名: Vanoxerine

登记号

• PubChem SID: 46504818; 160966796
• PubChem CID: 5361022

理论计算性质

JChem

• Acid pKa: 12.000512
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.711121
• LogD (pH = 7.4): 4.7123985
• Log P: 4.71307
• 摩尔折射率: 87.6011 cm^3
• 极化性: 31.12577 Å^3
• 极化表面积: 116.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.49
• LOG S: -5.18
• 溶解度: 2.19e-03 g/l

详细说明

DrugBank - DB03701

Drug information: experimental