methyl (2Z)-4,4-dimethoxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate

• ChemBase编号: 173570
• 分子式: C14H15NO7
• 平均质量: 309.2714
• 单一同位素质量: 309.08485183
• SMILES: c1cc(cc(c1)[N+](=O)[O-])/C=C(\C(=O)OC)/C(=O)C(OC)OC
• Canonical SMILES: COC(=O)/C(=C\c1cccc(c1)[N+](=O)[O-])/C(=O)C(OC)OC
• InChI: InChI=1S/C14H15NO7/c1-20-13(17)11(12(16)14(21-2)22-3)8-9-5-4-6-10(7-9)15(18)19/h4-8,14H,1-3H3/b11-8-
• InChIKey: WJMUEQYQRJJCRC-FLIBITNWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2Z)-4,4-dimethoxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
• IUPAC传统名: methyl (2Z)-4,4-dimethoxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
• 别名: 4,4-Dimethoxy-2-[(3-nitrophenyl)methylene]-3-oxo-butanoic Acid Methyl Ester; Methyl-4,4-dimethoxy-2-(3-nitrobenzylidene)-acetoacetate

登记号

• CAS号: 67448-15-1
• PubChem SID: 164229480
• PubChem CID: 10425424

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5524318
• LogD (pH = 7.4): 2.5524318
• Log P: 2.5524318
• 摩尔折射率: 77.1821 cm^3
• 极化性: 29.1169 Å^3
• 极化表面积: 107.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Yellow Liquid

详细说明

Toronto Research Chemicals - M302850

Precursor for synthesis of a complex pyridine.