(1-phenylpropan-2-yl)(prop-2-yn-1-yl)amine

• ChemBase编号: 175596
• 分子式: C12H15N
• 平均质量: 173.2542
• 单一同位素质量: 173.12044949
• SMILES: c1ccccc1CC(C)NCC#C
• Canonical SMILES: CC(Cc1ccccc1)NCC#C
• InChI: InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3
• InChIKey: UUFAJPMQSFXDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-phenylpropan-2-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: (1-phenylpropan-2-yl)(prop-2-yn-1-yl)amine
• 别名: α-Methyl-N-2-propynylbenzeneethanamine; α-Methyl-N-2-propynylphenethylamine; Methyl Prop-2-ynyl-2-phenylethylamine; Propargylamphetamine; Propargylanara; N-Desmethyl Selegline; Nordeprenyl

登记号

• CAS号: 18913-84-3
• PubChem SID: 164231506
• PubChem CID: 200718

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.60767007
• LogD (pH = 7.4): 0.8039187
• Log P: 2.4649138
• 摩尔折射率: 56.06 cm^3
• 极化性: 21.794731 Å^3
• 极化表面积: 12.03 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

• 溶解度: Chloroform; DMSO; Ethyl Acetate; Methanol
• 外观: Light-Yellow Oil

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - N668000

A metabolite of Deprenyl.

参考文献

• Yoshida, T., et al.: Xenobiotica, 17, 957 (1987)
• Meeker, J., et al.: J. Anal. Toxicol., 14, 330 (1987)
• Heinonen, E., et al.: Clin. Pharm. Ther., 56, 742 (1987)
• Szoko, E., et al.: Int. J. Pharm. Adv., 1, 320 (1987)