4-{2-[5-(2-methyl-1,3-dioxolan-2-yl)pyridin-2-yl](2H4)ethoxy}benzaldehyde

• ChemBase编号: 173587
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: c1(cnc(cc1)CCOc1ccc(cc1)C=O)C1(OCCO1)C
• Canonical SMILES: O=Cc1ccc(cc1)OCCc1ccc(cn1)C1(C)OCCO1
• InChI: InChI=1S/C18H19NO4/c1-18(22-10-11-23-18)15-4-5-16(19-12-15)8-9-21-17-6-2-14(13-20)3-7-17/h2-7,12-13H,8-11H2,1H3
• InChIKey: ASYKXEVEIRRPCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[5-(2-methyl-1,3-dioxolan-2-yl)pyridin-2-yl](^2H₄)ethoxy}benzaldehyde
• IUPAC传统名: 4-{2-[5-(2-methyl-1,3-dioxolan-2-yl)pyridin-2-yl](^2H₄)ethoxy}benzaldehyde
• 别名: 4-[2-[5-(2-Methyl-1,3-dioxolan-2-yl)-2-pyridinyl]ethoxy-d4]benzaldehyde

登记号

• PubChem SID: 164229497
• PubChem CID: 46782228

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5364895
• LogD (pH = 7.4): 2.583937
• Log P: 2.5845792
• 摩尔折射率: 86.1391 cm^3
• 极化性: 33.294617 Å^3
• 极化表面积: 57.65 Å^2
• 可自由旋转的化学键: 6
• 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: Pale-Yellow Oil

详细说明

Toronto Research Chemicals - M303652

An intermediate for the synthesis of metabolites of Pioglitazone (P471000).

参考文献

• Tanis, S.P., et al.: J. Med. Chem., 39, 5053 (1996)