5-acetyl-8-(benzyloxy)-1,2-dihydroquinolin-2-one

• ChemBase编号: 90759
• 分子式: C18H15NO3
• 平均质量: 293.3166
• 单一同位素质量: 293.10519335
• SMILES: [nH]1c2c(ccc(c2ccc1=O)C(=O)C)OCc1ccccc1
• Canonical SMILES: CC(=O)c1ccc(c2c1ccc(=O)[nH]2)OCc1ccccc1
• InChI: InChI=1S/C18H15NO3/c1-12(20)14-7-9-16(18-15(14)8-10-17(21)19-18)22-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,21)
• InChIKey: MVYPGJMOODJFAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-8-(benzyloxy)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 5-acetyl-8-(benzyloxy)-1H-quinolin-2-one
• 别名: 5-Acetyl-8-(benzyloxy)-1,2-dihydro-2-oxoquinoline; 1-[8-(Benzyloxy)-1,2-dihydro-2-oxoquinolin-5-yl]ethan-1-one; 5-Acetyl-8-(benzyloxy)quinolin-2(1H)-one; 5-acetyl-8-(benzyloxy)-1,2-dihydroquinolin-2-one; 5-Acetyl-8-(benzyloxy)carbostyril; 5-Acetyl-8-benzyloxy-1H-quinolin-2-one; 5-Acetyl-8-benzyloxy-2(1H)-quinolinone; 8-(Benzyloxy)-5-(1-oxoethyl)-1H-quinolin-2-one; 5-Acetyl-8-(phenylmethoxy)-2-quinolinone

登记号

• CAS号: 93609-84-8
• MDL号: MFCD19381743
• PubChem SID: 162077490
• PubChem CID: 13375444

理论计算性质

• Acid pKa: 12.249276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7215917
• LogD (pH = 7.4): 2.721586
• Log P: 2.7215917
• 摩尔折射率: 86.7578 cm^3
• 极化性: 31.992966 Å^3
• 极化表面积: 55.4 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: 179 - 181 °C; 179-181°C

安全信息

• 保存注意事项: Harmful/Irritant

产品相关信息

• 纯度: >97%

详细说明

Toronto Research Chemicals - A187530

Used in the preparation of phenylethanolamine derivatives as β2 adrenoreceptor agonists.