4-isocyanato-2,2,6,6-tetramethylpiperidin-1-ol

• ChemBase编号: 171782
• 分子式: C10H18N2O2
• 平均质量: 198.26212
• 单一同位素质量: 198.13682783
• SMILES: C1(CC(N(C(C1)(C)C)O)(C)C)N=C=O
• Canonical SMILES: ON1C(C)(C)CC(CC1(C)C)N=C=O
• InChI: InChI=1S/C10H18N2O2/c1-9(2)5-8(11-7-13)6-10(3,4)12(9)14/h8,14H,5-6H2,1-4H3
• InChIKey: DMANVPALRSWRJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-isocyanato-2,2,6,6-tetramethylpiperidin-1-ol
• IUPAC传统名: 4-isocyanato-2,2,6,6-tetramethylpiperidin-1-ol
• 别名: 4-Isocyanato-2,2,6,6-tetramethyl-1-piperidinyloxy; 4-Isocyanato-TEMPO, Technical grade (approximately 85%)

登记号

• CAS号: 88418-69-3
• PubChem SID: 164227692
• PubChem CID: 20605338

理论计算性质

• Acid pKa: 14.741726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61346775
• LogD (pH = 7.4): 0.6135927
• Log P: 0.6135943
• 摩尔折射率: 53.3732 cm^3
• 极化性: 21.074568 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Redish Brown Solid

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - I807000

Used to label RNA and analyze by EPR.

参考文献

• Edwards, T.E., et al.: J. Am. Chem. Soc., 123, 1527 (2001)