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

• ChemBase编号: 171495
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: c1cc(ccc1CC(C)C)[C@@H](C)C(=O)O.NCCCC[C@H](N)C(=O)O
• Canonical SMILES: CC(Cc1ccc(cc1)[C@H](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)/t10-;5-/m10/s1
• InChIKey: IHHXIUAEPKVVII-APFIOPMWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid; (2S)-2,6-diaminohexanoic acid
• IUPAC传统名: (-)-ibuprofen; L-lysine
• 别名: (αR)-α-Methyl-4-(2-methylpropyl)benzeneacetic Acid L-Lysine; (R)-(-)-Ibuprofen (S)-(+)-Lysinate

登记号

• CAS号: 157369-85-2
• PubChem SID: 164227405
• PubChem CID: 15009332

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

理化性质

• 溶解度: Methanol; Water
• 外观: White Solid
• 熔点: 185-187°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - I140020

A nonsteroidal anti-inflammatory drug (NSAID). Optically active, selective cyclooxygenase inhibitor (IC50=14.9uM). Inhibits PGH synthase-1 and PGH synthase-2 with comparable potency.

参考文献

• Busson, M., et al.: J. Int. Med Res., 14, 53 (1986)
• Meade, E.A., et al.: J. Biol. Chem., 268, 6610 (1986)
• Davies, N.M., et al.: Clin. Pharmacokinet., 34, 101 (1986)