N-(2-hydroxy-5-nitrophenyl)hexadecanamide

• ChemBase编号: 132199
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: CCCCCCCCCCCCCCCC(=O)Nc1cc(ccc1O)[N+](=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)Nc1cc(ccc1O)[N+](=O)[O-]
• InChI: InChI=1S/C22H36N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)23-20-18-19(24(27)28)16-17-21(20)25/h16-18,25H,2-15H2,1H3,(H,23,26)
• InChIKey: OXIUBIYNTOOVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-5-nitrophenyl)hexadecanamide
• IUPAC传统名: N-(2-hydroxy-5-nitrophenyl)hexadecanamide
• 别名: N-(2-Hydroxy-5-nitrophenyl)hexadecanamide; 2-(N-Hexadecanoylamino)-4-nitrophenol; 2-Hexadecanoylamino-4-nitrophenol; 2'-Hydroxy-5'-nitrohexadecananilide; 2'-Hydroxy-5'-nitrohexadecanamide; 2′-Hydroxy-5′-nitrohexadecananilide; 2-(n-Hexadecanoylamino)-4-nitrophenol

登记号

• CAS号: 60301-87-3
• MDL号: MFCD00056113
• PubChem SID: 162226476; 24895584
• PubChem CID: 3484145

理论计算性质

• Acid pKa: 6.3523903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 7.2707167
• LogD (pH = 7.4): 6.2804437
• Log P: 7.3273034
• 摩尔折射率: 114.6665 cm^3
• 极化性: 43.451817 Å^3
• 极化表面积: 95.15 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

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 146-148°C

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
• 保存温度: -20°C

产品相关信息

• 纯度: ~99% (TLC)

详细说明

Toronto Research Chemicals - H948670

Used in the synthesis of a chromogenic substrate for assaying sphingomyelinase activity.

参考文献

• Gal, A.E., et al.: Chem. Physics Lipids, 16, 71 (1976)
• Levade, T., et al.: Anal. Biochem., 130, 521 (1976)