(2S)-2,6-diaminohexanoic acid; 2-[4-(2-methylpropyl)phenyl]propanoic acid

• ChemBase编号: 72719
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: c1(ccc(cc1)C(C(=O)O)C)CC(C)C.C(=O)([C@H](CCCCN)N)O
• Canonical SMILES: CC(Cc1ccc(cc1)C(C(=O)O)C)C.NCCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C13H18O2.C6H14N2O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-4-2-1-3-5(8)6(9)10/h4-7,9-10H,8H2,1-3H3,(H,14,15);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
• InChIKey: IHHXIUAEPKVVII-ZSCHJXSPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2,6-diaminohexanoic acid; 2-[4-(2-methylpropyl)phenyl]propanoic acid
• IUPAC传统名: L-lysine; ibuprofen
• 别名: Nurofen; Advil; Motrin; NeoProfen; Ibuprofen Lysine

登记号

• CAS号: 57469-77-9
• PubChem SID: 162037640
• PubChem CID: 9841440

理论计算性质

• Acid pKa: 4.851939
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1079764
• LogD (pH = 7.4): 1.3373861
• Log P: 3.8435583
• 摩尔折射率: 60.7319 cm^3
• 极化性: 23.648134 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C

药理学性质

• 作用靶点: COX

产品相关信息

• 成盐信息: Lysine

详细说明

Selleck Chemicals - S1518

Research Area: Inflammation
Biological Activity:
Ibuprofen Lysine (NeoProfen) is a non-selective COX inhibitor with an IC50 of 0.33 mM. It is known to have an antiplatelet effect, though Ibuprofen Lysine (NeoProfen) is relatively mild and short-lived when compared with that of aspirin or other better-known antiplatelet agents. [1] Ibuprofen, indomethacin, and meclofenamate were potent inhibitors of the microsomal cyclooxygenase prepared from feline lung with IC50 of 0.33 mM, 29 μM, and 4.7 μM, respectively. [2]