7-methoxy-2,2,4-trimethyl-1,2-dihydroquinoline

• ChemBase编号: 173181
• 分子式: C13H17NO
• 平均质量: 203.28018
• 单一同位素质量: 203.13101417
• SMILES: c1(ccc2c(c1)NC(C=C2C)(C)C)OC
• Canonical SMILES: COc1ccc2c(c1)NC(C=C2C)(C)C
• InChI: InChI=1S/C13H17NO/c1-9-8-13(2,3)14-12-7-10(15-4)5-6-11(9)12/h5-8,14H,1-4H3
• InChIKey: VNIQAUZZZWOJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-2,2,4-trimethyl-1,2-dihydroquinoline
• IUPAC传统名: 7-methoxy-2,2,4-trimethyl-1H-quinoline
• 别名: 1,2-Dihydro-7-methoxy-2,2,4-trimethylquinoline; 2,2,4-Trimethyl-7-methoxy-1,2-dihydroquinoline; 7-Methoxy-2,2,4-trimethyl-1,2-dihydroquinoline

登记号

• CAS号: 1810-74-8
• PubChem SID: 164229091
• PubChem CID: 643478

理论计算性质

• Acid pKa: 18.189142
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6408455
• LogD (pH = 7.4): 2.645976
• Log P: 2.6460419
• 摩尔折射率: 64.9272 cm^3
• 极化性: 24.154716 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Toronto Research Chemicals - M271100

7-Methoxy-2,2,4-trimethyl-1,2-dihydroquinoline is a 1,2-dihydroquinoline derivative with antiinflammatory activity. IT is used in the preparation of fluorescent dyes biological microscopy and nanoscopy.

参考文献

• Wang, Q. et al.: ACS Chem. Biol., 5, 887 (2010)
• Belov, V.N. et al.: Chem. Eur. J., 15, 10762 (2010)