2-(4-aminophenoxy)-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 55952
• 分子式: C12H16N2O3
• 平均质量: 236.26704
• 单一同位素质量: 236.11609238
• SMILES: N1(C(=O)COc2ccc(N)cc2)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)COc1ccc(cc1)N
• InChI: InChI=1S/C12H16N2O3/c13-10-1-3-11(4-2-10)17-9-12(15)14-5-7-16-8-6-14/h1-4H,5-9,13H2
• InChIKey: WGXAEWROXXXTPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-aminophenoxy)-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-aminophenoxy)-1-(morpholin-4-yl)ethanone
• 别名: [4-(2-Morpholin-4-yl-2-oxoethoxy)phenyl]amine; 4-(2-Morpholin-4-yl-2-oxoethoxy)aniline; 4-(2-morpholin-4-yl-2-oxoethoxy)aniline

登记号

• CAS号: 76870-09-2
• MDL号: MFCD01209797
• PubChem SID: 162060715
• PubChem CID: 685245

理论计算性质

• Acid pKa: 16.544203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2141137
• LogD (pH = 7.4): -0.11488484
• Log P: -0.11345903
• 摩尔折射率: 63.9963 cm^3
• 极化性: 24.39047 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C12H16N2O3

详细说明

Sigma Aldrich - CBR00087

Other Notes
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