3-[(aminooxy)methyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-ol

• ChemBase编号: 170000
• 分子式: C9H18N2O2
• 平均质量: 186.25142
• 单一同位素质量: 186.13682783
• SMILES: C1(=CC(N(C1(C)C)O)(C)C)CON
• Canonical SMILES: NOCC1=CC(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C9H18N2O2/c1-8(2)5-7(6-13-10)9(3,4)11(8)12/h5,12H,6,10H2,1-4H3
• InChIKey: TUWRLYVUECIDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(aminooxy)methyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-ol
• IUPAC传统名: 3-[(aminooxy)methyl]-2,2,5,5-tetramethylpyrrol-1-ol
• 别名: 3-[(Aminooxy)methyl]-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxy; HO-4120, 90%

登记号

• CAS号: 1214132-82-7
• PubChem SID: 162264132
• PubChem CID: 71317254

理论计算性质

• Acid pKa: 14.759894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25898978
• LogD (pH = 7.4): 0.29344207
• Log P: 0.29389942
• 摩尔折射率: 53.048 cm^3
• 极化性: 20.701826 Å^3
• 极化表面积: 58.72 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; Methanol
• 外观: Orange Oil

安全信息

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

详细说明

Toronto Research Chemicals - H456400

Site-directed spin labeling of a genetically encoded unnatural amino acid.

参考文献

• Altenbach, C., et al.: Biochemistry, 40, 15471 (2001)
• Kusnetzow, A., et al.: Biochemistry, 45, 5538 (2001)