6-(3-hydroxy-4,4-dimethyl-2-undecyl-1,3-oxazolidin-2-yl)hexanoic acid

• ChemBase编号: 138514
• 分子式: C22H43NO4
• 平均质量: 385.58112
• 单一同位素质量: 385.31920886
• SMILES: CCCCCCCCCCCC1(N(C(CO1)(C)C)O)CCCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCCC1(CCCCCC(=O)O)OCC(N1O)(C)C
• InChI: InChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-14-17-22(18-15-12-13-16-20(24)25)23(26)21(2,3)19-27-22/h26H,4-19H2,1-3H3,(H,24,25)
• InChIKey: WTPJPXMMRXWUHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-hydroxy-4,4-dimethyl-2-undecyl-1,3-oxazolidin-2-yl)hexanoic acid
• IUPAC传统名: 6-(3-hydroxy-4,4-dimethyl-2-undecyl-1,3-oxazolidin-2-yl)hexanoic acid
• 别名: 2-(5-Carboxypentyl)-4,4-dimethyl-2-undecyl-3-oxazolidinyloxy, free radical; 7-DOXYL-stearic acid, free radical

登记号

• CAS号: 40951-82-4
• PubChem SID: 162232769
• PubChem CID: 71310152

理论计算性质

• Acid pKa: 4.2480197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.9511676
• LogD (pH = 7.4): 3.2243013
• Log P: 6.224519
• 摩尔折射率: 109.6791 cm^3
• 极化性: 43.867626 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 闪点: 113 °C; 235.4 °F

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• Empirical Formula (Hill Notation): C22H43NO4

详细说明

Sigma Aldrich - 276995

Features and Benefits
Spin label for EPR protein studies.