4-bromo-1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 162915
• 分子式: C9H14BrNO3
• 平均质量: 264.11636
• 单一同位素质量: 263.01570531
• SMILES: N1(C(C(=C(C1(C)C)Br)C(=O)O)(C)C)O
• Canonical SMILES: OC(=O)C1=C(Br)C(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C9H14BrNO3/c1-8(2)5(7(12)13)6(10)9(3,4)11(8)14/h14H,1-4H3,(H,12,13)
• InChIKey: CHBQXHRKVZRBIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 4-bromo-1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxylic acid
• 别名: 3-Bromo-4-carboxy-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxy; 4-Bromo-1-oxyl-2,2,5,5-tetramethyl-δ3-pyrroline-3-carboxylic Acid

登记号

• CAS号: 78033-69-9
• PubChem SID: 162257050
• PubChem CID: 15348735

理论计算性质

• Acid pKa: 3.2703915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1992302
• LogD (pH = 7.4): -2.4204352
• Log P: 1.0117928
• 摩尔折射率: 56.455 cm^3
• 极化性: 21.897034 Å^3
• 极化表面积: 60.77 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: DMSO
• 外观: Yellow Solid
• 熔点: >220°C(dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B686270

A spin label.

参考文献

• Berliner, L.J., et al.: Analytical Biochemistry, 119, 450 (1982)