1-(4-fluorophenyl)-2-{[5-(hydroxymethyl)-1-methyl-1H-imidazol-2-yl]sulfanyl}ethan-1-one

• ChemBase编号: 41332
• 分子式: C13H13FN2O2S
• 平均质量: 280.3179232
• 单一同位素质量: 280.06817689
• SMILES: c1(n(c(cn1)CO)C)SCC(=O)c1ccc(cc1)F
• Canonical SMILES: OCc1cnc(n1C)SCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C13H13FN2O2S/c1-16-11(7-17)6-15-13(16)19-8-12(18)9-2-4-10(14)5-3-9/h2-6,17H,7-8H2,1H3
• InChIKey: VSICQGZXNDJKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-2-{[5-(hydroxymethyl)-1-methyl-1H-imidazol-2-yl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-(4-fluorophenyl)-2-{[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl}ethanone
• 别名: 4'-Fluoro-2-[5-(hydroxymethyl)-1-methyl-1H-imidazol-2-ylthio]acetophenone; 1-(4-Fluorophenyl)-2-{[5-(hydroxymethyl)-1-methyl-1H-imidazol-2-yl]sulfanyl}-1-ethanone

登记号

• MDL号: MFCD00215160
• PubChem SID: 162046095
• PubChem CID: 2774706

理论计算性质

• Acid pKa: 14.249192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5459929
• LogD (pH = 7.4): 1.606323
• Log P: 1.6071608
• 摩尔折射率: 73.1008 cm^3
• 极化性: 27.46637 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 121 - 123 °C; 121-123°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%