ethyl 2-[1-(2H3)methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate

• ChemBase编号: 178706
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: c1(ccc(n1C)CC(=O)OCC)C(=O)c1ccc(cc1)C
• Canonical SMILES: CCOC(=O)Cc1ccc(n1C)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H19NO3/c1-4-21-16(19)11-14-9-10-15(18(14)3)17(20)13-7-5-12(2)6-8-13/h5-10H,4,11H2,1-3H3
• InChIKey: ZWFRUUBPYBQDCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(^2H₃)methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(^2H₃)methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
• 别名: 1-Methyl-d3-5-(4-methylbenzoyl)-1H-pyrrole-2-acetic Acid Ethyl Ester; Tolmetin-d3 Ethyl Ester

登记号

• CAS号: 1215579-60-4
• PubChem SID: 164234616
• PubChem CID: 46783104

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.230033
• LogD (pH = 7.4): 3.230033
• Log P: 3.230033
• 摩尔折射率: 81.9105 cm^3
• 极化性: 31.420752 Å^3
• 极化表面积: 48.3 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; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Brown Solid

详细说明

Toronto Research Chemicals - T535357

Intermediate for the preparation of Isotope Labelled Tolmetin.