(2Z)-but-2-enedioic acid; 2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine

• ChemBase编号: 175550
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C(=C\C(=O)O)\C(=O)O.c1ccc2c(c1N)CN(CC2c1ccccc1)C
• Canonical SMILES: CN1CC(c2ccccc2)c2c(C1)c(N)ccc2.OC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C16H18N2.C4H4O4/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18;5-3(6)1-2-4(7)8/h2-9,14H,10-11,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: GEOCVSMCLVIOEV-BTJKTKAUSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-but-2-enedioic acid; 2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine
• IUPAC传统名: maleic acid; nomifensine
• 别名: 1,2,3,4-Tetrahydro-2-methyl-4-phenyl-8-isoquinolinamine (2Z)-2-Butenedioate; (8-Amino-1,2,3,4-tetrahydro-2-methyl-4-phenylisoquinoline (Z)-2-Butenedioate; (±)-Nomifensine Hydrogen Maleate; Alival; HOE 984; Hostalival; Merital; NSC 289114; Neurolene; Nomifensine Hydrogen Maleate; Nomifensine Maleate; Psicronizer; Nomifensine Maleic Acid Salt; nomifensine maleate

登记号

• CAS号: 32795-47-4
• PubChem SID: 164231460
• PubChem CID: 5358907

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.51397175
• LogD (pH = 7.4): 1.1298963
• Log P: 2.624382
• 摩尔折射率: 77.1773 cm^3
• 极化性: 29.208132 Å^3
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Pale Yellow Solid
• 熔点: 186-188°C (dec.)

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

药理学性质

• 作用靶点: Others

产品相关信息

• 成盐信息: maleate

详细说明

Toronto Research Chemicals - N635950

A novel antidepressant distinguished from existing tricyclic and tetracyclic antidepressants by its bicyclic structure.

参考文献

• Hunt, P., et al.: J. Pharm. Pharmacol., 26, 370 (1974)
• Spyraki, C., et al.: Science, 212, 1167 (1974)