4-[4-nitro(2H4)phenyl]morpholin-3-one

• ChemBase编号: 175364
• 分子式: C10H10N2O4
• 平均质量: 222.1974
• 单一同位素质量: 222.06405681
• SMILES: c1c(ccc(c1)N1C(=O)COCC1)[N+](=O)[O-]
• Canonical SMILES: O=C1COCCN1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O4/c13-10-7-16-6-5-11(10)8-1-3-9(4-2-8)12(14)15/h1-4H,5-7H2
• InChIKey: OWMGEFWSGOTGAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-nitro(^2H₄)phenyl]morpholin-3-one
• IUPAC传统名: 4-[4-nitro(^2H₄)phenyl]morpholin-3-one
• 别名: 4-(3-Oxo-4-morpholinyl)nitrobenzene-d4; 4-(4-Nitrophenyl)-3-oxomorpholine-d4; 4-(4-Nitrophenyl)morpholin-3-one-d4; 4-(4-Nitrophenyl)-3-morpholinone-d4

登记号

• PubChem SID: 164231274
• PubChem CID: 71751100

理论计算性质

• Acid pKa: 15.851704
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66936
• LogD (pH = 7.4): 0.66936
• Log P: 0.66936
• 摩尔折射率: 55.846 cm^3
• 极化性: 20.843529 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - N504427

Reagent used in the preparation of various labelled, Morpholine based pharmaceuticals.

参考文献

• Mederski, W., et al.: Bioorg. Med. Chem. Lett., 14, 5817 (2004)