N-phenyl(3,3,3-2H3)propanamide

• ChemBase编号: 176630
• 分子式: C9H11NO
• 平均质量: 149.18974
• 单一同位素质量: 149.08406398
• SMILES: c1cccc(c1)NC(=O)CC
• Canonical SMILES: CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C9H11NO/c1-2-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)
• InChIKey: ZTHRQJQJODGZHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl(3,3,3-^2H₃)propanamide
• IUPAC传统名: N-phenyl(3,3,3-^2H₃)propanamide
• 别名: Propionanilide-d3; N-Phenylpropionamide-d3; NSC 58952-d3; R 50977-d3; N-Phenylpropanamide-d3

登记号

• CAS号: 1346598-63-7
• PubChem SID: 164232540
• PubChem CID: 71751636

理论计算性质

• Acid pKa: 14.217647
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.911492
• LogD (pH = 7.4): 1.911492
• Log P: 1.911492
• 摩尔折射率: 45.5479 cm^3
• 极化性: 17.050522 Å^3
• 极化表面积: 29.1 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; Ethyl Acetate; Methanol
• 外观: Off-White to Pale Beige Solid
• 熔点: 104-106°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - P336062

Labelled N-Phenylpropanamide (P336060). A degradation product and potential biomarker of smoked Fentanyl (F274990) with toxic and analgesic activity.

参考文献

• Garg, A. et al.: J. Pharmac. Biomed. Anal., 53, 325 (2010)
• Nishikawa, R.K. et al.: J. Anal. Toxicol., 33, 418 (2010)