(2Z)-but-2-enedioic acid; 9-amino-1,2,3,4-tetrahydro(1,2,2-2H3)acridin-1-ol

• ChemBase编号: 160254
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: c1ccc2c(c1)c(c1c(n2)CCCC1O)N.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: OC1CCCc2c1c(N)c1c(n2)cccc1.OC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C13H14N2O.C4H4O4/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13;5-3(6)1-2-4(7)8/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: NEEKVKZFYBQFGT-BTJKTKAUSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-but-2-enedioic acid; 9-amino-1,2,3,4-tetrahydro(1,2,2-^2H₃)acridin-1-ol
• IUPAC传统名: 9-amino-3,4-dihydro(1,2,2-^2H₃)acridin-1-ol; maleic acid
• 别名: 9-Amino-1,2,3,4-tetrahydro-1-acridinol-d3 (2Z)-2-Butenedioate; HP 029-d3; Mentane-d3; P 83-6029A-d3; Velnacrine-d3 Hydrogen Maleate; Velnacrine-d3 Maleate; 1-hydroxy tacrine maleate-d3; 9-Amino-1,2,3,4-tetrahydroacridin-1-ol-d3 Hydrochloride

登记号

• PubChem SID: 162254389
• PubChem CID: 71313298

理论计算性质

• Acid pKa: 14.237208
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3788231
• LogD (pH = 7.4): 0.39972323
• Log P: 1.3973336
• 摩尔折射率: 63.2536 cm^3
• 极化性: 25.274244 Å^3
• 极化表面积: 59.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A629902

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.

参考文献

• Alon, R., et al.: J. Cell Biol., 128, 1243 (1995)
• Min, W., et al.: J .Immunol., 159, 3508 (1995)
• Lum, A., et al.: J. Biol. Chem., 277, 20660 (1995)
• Carvalho, F., et al.: J. Appl. Toxicol., 24, 419 (1995)