2-[4-bromo-5-methyl-2-(propan-2-yl)phenoxy]acetohydrazide

• ChemBase编号: 310779
• 分子式: C12H17BrN2O2
• 平均质量: 301.17958
• 单一同位素质量: 300.04733979
• SMILES: c1(c(cc(c(c1)Br)C)OCC(=O)NN)C(C)C
• Canonical SMILES: NNC(=O)COc1cc(C)c(cc1C(C)C)Br
• InChI: InChI=1S/C12H17BrN2O2/c1-7(2)9-5-10(13)8(3)4-11(9)17-6-12(16)15-14/h4-5,7H,6,14H2,1-3H3,(H,15,16)
• InChIKey: VHINUCCSGNBBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-bromo-5-methyl-2-(propan-2-yl)phenoxy]acetohydrazide
• IUPAC传统名: 2-(4-bromo-2-isopropyl-5-methylphenoxy)acetohydrazide
• 别名: 2-(4-bromo-2-isopropyl-5-methylphenoxy)acetohydrazide

登记号

• CAS号: 415943-40-7
• MDL号: MFCD00815925

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.715904
• LogD (pH = 7.4): 2.7172778
• Log P: 2.7173228
• 摩尔折射率: 71.7669 cm^3
• 极化性: 27.348076 Å^3
• 极化表面积: 64.35 Å^2