diethyl[2-(4-nitrophenoxy)ethyl]amine

• ChemBase编号: 167274
• 分子式: C12H18N2O3
• 平均质量: 238.28292
• 单一同位素质量: 238.13174245
• SMILES: c1c(ccc(c1)OCCN(CC)CC)[N+](=O)[O-]
• Canonical SMILES: CCN(CCOc1ccc(cc1)[N+](=O)[O-])CC
• InChI: InChI=1S/C12H18N2O3/c1-3-13(4-2)9-10-17-12-7-5-11(6-8-12)14(15)16/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: ZLZZAXUKBHFTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl[2-(4-nitrophenoxy)ethyl]amine
• IUPAC传统名: diethyl[2-(4-nitrophenoxy)ethyl]amine
• 别名: N,N-Diethyl-2-(4-nitrophenoxy)ethanamine; 2-(p-Nitrophenoxy)triethylamine; Diethyl[2-(4-nitrophenoxy)ethyl]amine

登记号

• CAS号: 19881-36-8
• PubChem SID: 162261407
• PubChem CID: 88294

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8168738
• LogD (pH = 7.4): 0.6479651
• Log P: 2.4878192
• 摩尔折射率: 67.3622 cm^3
• 极化性: 25.442696 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

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

详细说明

Toronto Research Chemicals - D444630

An intermediate used in the production of local anesthetics, PK inhibitors, and other biologically active molecules

参考文献

• Michelot, J., et al.: J. Nuc. Med., 32, 1573 (1991)
• Capps, D., et al.: J. Med. Chem., 35, 4770 (1991)