4-(2H5)ethoxyaniline hydrochloride

• ChemBase编号: 176452
• 分子式: C8H12ClNO
• 平均质量: 173.63998
• 单一同位素质量: 173.06074169
• SMILES: c1c(ccc(c1)N)OCC.Cl
• Canonical SMILES: CCOc1ccc(cc1)N.Cl
• InChI: InChI=1S/C8H11NO.ClH/c1-2-10-8-5-3-7(9)4-6-8;/h3-6H,2,9H2,1H3;1H
• InChIKey: JVWYCUBGJVOEIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(^2H₅)ethoxyaniline hydrochloride
• IUPAC传统名: 4-(^2H₅)ethoxyaniline hydrochloride
• 别名: 4-(Ethoxy-d5)benzenamine Hydrochloride; 1-Amino-4-(ethoxy-d5)benzene Hydrochloride; 4-Aminophenetole-d5 Hydrochloride; 4-Ethoxyaniline-d5 Hydrochloride; 4-(Ethoxy-d5)phenylamine Hydrochloride; NSC 3116-d5 Hydrochloride; p-Aminophenetole-d5 Hydrochloride; p-Ethoxyaniline-d5 Hydrochloride; p-(Ethoxy-d5)phenylamine Hydrochloride; p-Phenetidin-d5 Hydrochloride; p-Phenetidine-d5 Hydrochloride

登记号

• PubChem SID: 164232362
• PubChem CID: 71751570

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1914701
• LogD (pH = 7.4): 1.3411663
• Log P: 1.3434565
• 摩尔折射率: 41.9702 cm^3
• 极化性: 15.829811 Å^3
• 极化表面积: 35.25 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: DMSO; Methanol
• 外观: Light Purple Solid
• 熔点: 227-231°C (dec.)

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - P296302

Labelled p-Phenetidine (P296300). A toxic metabolite of Phenacetin (P294580) which exhibits high renal toxicity. p-Phenetidine also reduced COX-1 and COX-2 expression in neutrophils.

参考文献

• Green, C., et al.: Br. Med. J., 1, 162 (1969)
• Nelson, S., et al.: J. Med. Chem., 25, 753 (1969)
• Nicholls, A., et al.: Xenobiotica, 27, 1175 (1969)