2-bromo-1-[3-(13C,2H3)methoxyphenyl]ethan-1-one

• ChemBase编号: 162940
• 分子式: C9H9BrO2
• 平均质量: 230.06321484
• 单一同位素质量: 228.98194637
• SMILES: c1(cccc(c1)C(=O)CBr)O[13CH3]
• Canonical SMILES: BrCC(=O)c1cccc(c1)O[13CH3]
• InChI: InChI=1S/C9H9BrO2/c1-12-8-4-2-3-7(5-8)9(11)6-10/h2-5H,6H2,1H3/i1+1
• InChIKey: IOOHBIFQNQQUFI-OUBTZVSYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-[3-(^1^3C,^2H₃)methoxyphenyl]ethan-1-one
• IUPAC传统名: 2-bromo-1-[3-(^1^3C,^2H₃)methoxyphenyl]ethanone
• 别名: 3'-Methoxyphenacyl-13CD3 Bromide; 2-Bromo-1-(3-methoxyphenyl)ethanone-13CD3; 3-Methoxyphenacyl-13CD3 Bromide; NSC 405833-13CD3; 2-Bromo-3'-methoxyacetophenone-13CD3

登记号

• PubChem SID: 162257075
• PubChem CID: 71314254

理论计算性质

• Acid pKa: 15.357832
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0960612
• LogD (pH = 7.4): 2.0960612
• Log P: 2.0960612
• 摩尔折射率: 50.6607 cm^3
• 极化性: 19.336102 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Brown Solid

详细说明

Toronto Research Chemicals - B684802

Labelled derivatizing reagent.

参考文献

• Webster, S., et al.: Bioorg. Med. Chem. Lett., 20, 3265 (2010)
• Chezal, J., et al.: Eur. J. Med. Chem., 45, 2044 (2010)