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

• ChemBase编号: 160419
• 分子式: C10H12N2O2
• 平均质量: 192.21448
• 单一同位素质量: 192.08987763
• SMILES: c1c(ccc(c1)N1C(=O)COCC1)N
• Canonical SMILES: Nc1ccc(cc1)N1CCOCC1=O
• InChI: InChI=1S/C10H12N2O2/c11-8-1-3-9(4-2-8)12-5-6-14-7-10(12)13/h1-4H,5-7,11H2
• InChIKey: MHCRLDZZHOVFEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-amino(^2H₄)phenyl]morpholin-3-one
• IUPAC传统名: 4-[4-amino(^2H₄)phenyl]morpholin-3-one
• 别名: 4-(4-Aminophenyl)morpholin-3-one; 4-(3-Oxo-4-morpholinyl)aniline-d4; 4-(4-Aminophenyl)-3-morpholinone-d4

登记号

• PubChem SID: 162254554
• PubChem CID: 71313338

理论计算性质

• Acid pKa: 15.86964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10883807
• LogD (pH = 7.4): -0.099668376
• Log P: -0.09955019
• 摩尔折射率: 53.2217 cm^3
• 极化性: 20.024376 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - A625992

Reagent used in the preparation of various Morpholine based pharmaceuticals.

参考文献

• Mederski, W., et al.: Bioorg. Med. Chem. Lett., 14, 3763 (2004)
• Roehrig, S., et al.: J. Med. Chem., 48, 5900 (2004)