8-(benzyloxy)-5-[(1R)-2-bromo-1-hydroxyethyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 161751
• 分子式: C18H16BrNO3
• 平均质量: 374.22854
• 单一同位素质量: 373.03135538
• SMILES: c1cc(c2c(c1OCc1ccccc1)[nH]c(=O)cc2)[C@H](CBr)O
• Canonical SMILES: BrC[C@@H](c1ccc(c2c1ccc(=O)[nH]2)OCc1ccccc1)O
• InChI: InChI=1S/C18H16BrNO3/c19-10-15(21)13-6-8-16(18-14(13)7-9-17(22)20-18)23-11-12-4-2-1-3-5-12/h1-9,15,21H,10-11H2,(H,20,22)/t15-/m0/s1
• InChIKey: GNFMSZCSSUZAGV-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(benzyloxy)-5-[(1R)-2-bromo-1-hydroxyethyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 8-(benzyloxy)-5-[(1R)-2-bromo-1-hydroxyethyl]-1H-quinolin-2-one
• 别名: 5-[(1R)-2-Bromo-1-hydroxyethyl]-8-(phenylmethoxy)-2(1H)-quinolinone; (R)-8-Benzyloxy-5-(2-bromo-1-hydroxyethyl)carbostyril; 5-(2-Bromo-(R)-1-hydroxyethyl)-8-benzyloxy-2(1H)-quinolinone; 8-(Benzyloxy)-5-((1R)-2-bromo-1-hydroxyethyl)quinolin-2(1H)-one; 8-Benzyloxy-5-((R)-2-bromo-1-hydroxyethyl)-1H-quinolinone; (R)-8-(Benzyloxy)-5-(2-bromo-1-hydroxyethyl)quinolin-2(1H)-one

登记号

• CAS号: 530084-79-8
• MDL号: MFCD20484048
• PubChem SID: 162255886
• PubChem CID: 11530884

理论计算性质

• Acid pKa: 12.298012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3063464
• LogD (pH = 7.4): 3.3063414
• Log P: 3.3063467
• 摩尔折射率: 95.1679 cm^3
• 极化性: 35.211163 Å^3
• 极化表面积: 58.56 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

• 溶解度: Methanol
• 外观: Light Brown Solid

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - B286110

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

参考文献

• Abagyan, R., et al.: J. Mol. Biol., 235, 983 (1994)
• Matsukawa, M., et al.: J. Pharm. Biomed. Anal., 17, 245 (1994)
• Cole, P., et al.: Nat. Chem. Biol., 4, 590 (1994)