(2Z)-but-2-enedioic acid; 9-(benzylamino)-1,2,3,4-tetrahydroacridin-1-ol

• ChemBase编号: 161405
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: c1ccc2c(c1)c(c1c(n2)CCCC1O)NCc1ccccc1.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: OC1CCCc2c1c(NCc1ccccc1)c1c(n2)cccc1.OC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C20H20N2O.C4H4O4/c23-18-12-6-11-17-19(18)20(15-9-4-5-10-16(15)22-17)21-13-14-7-2-1-3-8-14;5-3(6)1-2-4(7)8/h1-5,7-10,18,23H,6,11-13H2,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: JRQSVNSUJOFXHC-BTJKTKAUSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-but-2-enedioic acid; 9-(benzylamino)-1,2,3,4-tetrahydroacridin-1-ol
• IUPAC传统名: 9-(benzylamino)-1,2,3,4-tetrahydroacridin-1-ol; maleic acid
• 别名: 1,2,3,4-Tetrahydro-9-[(phenylmethyl)amino]-1-acridinol (2Z)-2-Butenedioate; Suronacrine Hydrogen Maleate; Suronacrine Maleate; 9-(Benzylamino)-1,2,3,4-tetrahydroacridin-1-ol Maleate

登记号

• CAS号: 113108-86-4
• PubChem SID: 162255540
• PubChem CID: 9953907

理论计算性质

• Acid pKa: 14.227846
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6594503
• LogD (pH = 7.4): 2.5405755
• Log P: 3.4235108
• 摩尔折射率: 93.3596 cm^3
• 极化性: 36.752983 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethanol; Methanol
• 外观: White to Off-White Solid
• 熔点: 142-144°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B230000

A potential Alzheimer's Disease therapeutic of low toxicity. Exhibits biochemical and pharmacological profile similar to THA except that it is far less toxic and without measurable liver toxicity in humans. Also showed potent in vitro inhibition of th

参考文献

• Shutske, G.M., et al.: J. Med. Chem., 32, 1805 (1989)