[1-(4-azidophenyl)propan-2-yl](2H3)methyl(prop-2-yn-1-yl)amine

• ChemBase编号: 161011
• 分子式: C13H16N4
• 平均质量: 228.29294
• 单一同位素质量: 228.13749653
• SMILES: c1c(ccc(c1)CC(N(CC#C)C)C)N=[N+]=[N-]
• Canonical SMILES: CC(N(CC#C)C)Cc1ccc(cc1)N=[N+]=[N-]
• InChI: InChI=1S/C13H16N4/c1-4-9-17(3)11(2)10-12-5-7-13(8-6-12)15-16-14/h1,5-8,11H,9-10H2,2-3H3
• InChIKey: SADKAPHQXBJOKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-azidophenyl)propan-2-yl](^2H₃)methyl(prop-2-yn-1-yl)amine
• IUPAC传统名: [1-(4-azidophenyl)propan-2-yl](^2H₃)methylprop-2-yn-1-ylamine
• 别名: 4-Azido Selegiline-d3; 4-Azido-N,α-(dimethyl-d3)-N-2-propyn-ylbenzeneethanamine; rac 4-Azido Deprenyl-d3

登记号

• CAS号: 1346819-62-4
• PubChem SID: 162255146
• PubChem CID: 71313581

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21112232
• LogD (pH = 7.4): 1.9455259
• Log P: 3.2683315
• 摩尔折射率: 71.6423 cm^3
• 极化性: 25.800657 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A827252

A labelled photoaffinity analogue of Deprenyl.