ethyl 2,6-dimethylquinoline-3-carboxylate

• ChemBase编号: 59144
• 分子式: C14H15NO2
• 平均质量: 229.2744
• 单一同位素质量: 229.11027873
• SMILES: c1cc(cc2c1nc(c(c2)C(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C14H15NO2/c1-4-17-14(16)12-8-11-7-9(2)5-6-13(11)15-10(12)3/h5-8H,4H2,1-3H3
• InChIKey: NGDSVASJKBMFEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,6-dimethylquinoline-3-carboxylate
• IUPAC传统名: ethyl 2,6-dimethylquinoline-3-carboxylate
• 别名: Ethyl 2,6-dimethylquinoline-3-carboxylate; 2,6-Dimethylquinoline-3-carboxylic acid ethyl ester; 2,6-DIMETHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

登记号

• CAS号: 892874-63-4
• MDL号: MFCD00511000
• PubChem SID: 162063907
• PubChem CID: 17039608

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.127686
• LogD (pH = 7.4): 3.1358716
• Log P: 3.135977
• 摩尔折射率: 66.3859 cm^3
• 极化性: 26.753847 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 3
• 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: 98%