(2Z)-but-2-enedioic acid; [7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methanamine

• ChemBase编号: 160275
• 分子式: C20H19ClFN3O4
• 平均质量: 419.8339632
• 单一同位素质量: 419.104812
• SMILES: c12ccc(cc1C(=NCC(N2)CN)c1ccccc1F)Cl.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: OC(=O)/C=C\C(=O)O.NCC1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1F
• InChI: InChI=1S/C16H15ClFN3.C4H4O4/c17-10-5-6-15-13(7-10)16(20-9-11(8-19)21-15)12-3-1-2-4-14(12)18;5-3(6)1-2-4(7)8/h1-7,11,21H,8-9,19H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: SXOTYHIALPUMCE-BTJKTKAUSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-but-2-enedioic acid; [7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methanamine
• IUPAC传统名: [7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methanamine; maleic acid
• 别名: 7-Chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-Benzodiazepine-2-methanamine; 2-Aminomethyl-7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepineSee A615360

登记号

• CAS号: 59467-64-0
• PubChem SID: 162254410
• PubChem CID: 71313307

理论计算性质

• Acid pKa: 12.034306
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7940308
• LogD (pH = 7.4): 0.5892615
• Log P: 2.9797194
• 摩尔折射率: 84.4533 cm^3
• 极化性: 31.441523 Å^3
• 极化表面积: 50.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - A615355

An Intermediate for the synthesis of Midazolam.

参考文献

• Walser, A., J. Org. Chem., 43, 936 (1978).