methyl 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate

• ChemBase编号: 41269
• 分子式: C15H14ClFN2O3
• 平均质量: 324.7346632
• 单一同位素质量: 324.06769822
• SMILES: c1(c(c(on1)/C=C/N(C)C)C(=O)OC)c1c(F)cccc1Cl
• Canonical SMILES: COC(=O)c1c(/C=C/N(C)C)onc1c1c(F)cccc1Cl
• InChI: InChI=1S/C15H14ClFN2O3/c1-19(2)8-7-11-13(15(20)21-3)14(18-22-11)12-9(16)5-4-6-10(12)17/h4-8H,1-3H3/b8-7+
• InChIKey: GQJJMEASJGFUAS-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate
• IUPAC传统名: methyl 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate
• 别名: methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)vinyl]-4-isoxazolecarboxylate; Methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethyl-amino)vinyl]-4-isoxazolecarboxylate

登记号

• MDL号: MFCD00127467
• PubChem SID: 162046032
• PubChem CID: 5399156

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4930506
• LogD (pH = 7.4): 3.3318026
• Log P: 3.3658285
• 摩尔折射率: 82.579 cm^3
• 极化性: 31.63954 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 139 - 141 °C; 139-141°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%