2-[(2H5)ethylamino]-1-phenylpropan-1-one hydrochloride

• ChemBase编号: 168413
• 分子式: C11H16ClNO
• 平均质量: 213.70384
• 单一同位素质量: 213.09204182
• SMILES: c1(C(=O)C(NCC)C)ccccc1.Cl
• Canonical SMILES: CCNC(C(=O)c1ccccc1)C.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-3-12-9(2)11(13)10-7-5-4-6-8-10;/h4-9,12H,3H2,1-2H3;1H
• InChIKey: XCVDYVFUJZVVKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(^2H₅)ethylamino]-1-phenylpropan-1-one hydrochloride
• IUPAC传统名: 2-[(^2H₅)ethylamino]-1-phenylpropan-1-one hydrochloride
• 别名: 2-(Ethylamino-d5)-1-phenyl-1-propanone Hydrochloride; RMI 8201A-d5; 2-(Ethylamino)propiophenone-d5 Hydrochloride

登记号

• CAS号: 1189879-32-0
• PubChem SID: 162262545
• PubChem CID: 46781528

理论计算性质

• Acid pKa: 18.487907
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.55191576
• LogD (pH = 7.4): 1.1820743
• Log P: 1.9649161
• 摩尔折射率: 53.8376 cm^3
• 极化性: 21.131077 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: White Solid

详细说明

Toronto Research Chemicals - E899202

A labelled metabolite of Diethylpropion.

参考文献

• Mikhailova, D., et al.: J. Pharm. Pharmacol., 26, 711 (1974)
• Packdibamrung, K., et al.: Biosci. Biotechnol. Biochem., 57(1974)
• 1969 (1974)