2-tert-butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

• ChemBase编号: 70212
• 分子式: C14H21NO4
• 平均质量: 267.32084
• 单一同位素质量: 267.14705816
• SMILES: [nH]1c(c(c(c1C)C(=O)OCC)C)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21NO4/c1-7-18-12(16)10-8(2)11(15-9(10)3)13(17)19-14(4,5)6/h15H,7H2,1-6H3
• InChIKey: CJXJFSNESZDOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
• IUPAC传统名: 2-tert-butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
• 别名: 2-tert-Butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate; 3,5-Dimethylpyrrole-2,4-dicarboxylic acid 2-tert-butyl ester 4-ethyl ester; 2-tert-Butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate 98%; 3,5-DIMETHYL-1H-PYRROLE-2,4-DICARBOXYLIC ACID 2-TERT-BUTYL ESTER 4-ETHYL ESTER

登记号

• CAS号: 86770-31-2
• MDL号: MFCD02179394
• PubChem SID: 162035935
• PubChem CID: 4347660

理论计算性质

• Acid pKa: 10.051387
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1038246
• LogD (pH = 7.4): 3.1029859
• Log P: 3.1038353
• 摩尔折射率: 73.49 cm^3
• 极化性: 27.81449 Å^3
• 极化表面积: 68.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 98%