5-formyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile

• ChemBase编号: 169423
• 分子式: C12H7N3O3S
• 平均质量: 273.26728
• 单一同位素质量: 273.0208121
• SMILES: c1(cc(c(s1)Nc1ccccc1[N+](=O)[O-])C#N)C=O
• Canonical SMILES: N#Cc1cc(sc1Nc1ccccc1[N+](=O)[O-])C=O
• InChI: InChI=1S/C12H7N3O3S/c13-6-8-5-9(7-16)19-12(8)14-10-3-1-2-4-11(10)15(17)18/h1-5,7,14H
• InChIKey: CQNFCAMNWVNZNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-formyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile
• IUPAC传统名: 5-formyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile
• 别名: 5-Formyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile; 5-Formyl-2-[(2-nitrophenyl)amino]-3-cyanothiophene

登记号

• CAS号: 186792-87-0
• PubChem SID: 162263555
• PubChem CID: 71316958

理论计算性质

• Acid pKa: 10.03774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3006196
• LogD (pH = 7.4): 4.2996573
• Log P: 4.3006315
• 摩尔折射率: 70.2243 cm^3
• 极化性: 25.425192 Å^3
• 极化表面积: 98.71 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: Dichloromethane; Methanol
• 外观: Orange Solid

详细说明

Toronto Research Chemicals - F700860

Intermediate in the preparation of Olanzapine derivatives.

参考文献

• Calligaro, D., et al.: Bioorg. Med. Chem. Lett., 7, 25 (1997)