3-methoxy-2-methylaniline

• ChemBase编号: 67335
• 分子式: C8H11NO
• 平均质量: 137.17904
• 单一同位素质量: 137.08406398
• SMILES: Nc1c(c(ccc1)OC)C
• Canonical SMILES: COc1cccc(c1C)N
• InChI: InChI=1S/C8H11NO/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,9H2,1-2H3
• InChIKey: OPXLVWLFDKRYRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-2-methylaniline
• IUPAC传统名: 3-methoxy-2-methylaniline
• 别名: 3-甲氧基-2-甲基苯胺; 3-Methoxy-2-methylaniline; 3-Methoxy-2-methylaniline; 3-Methoxy-2-methylaniline; 2-Methyl-m-anisidine; 2-Methoxy-6-aminotoluene; 2-Methyl-3-methoxyaniline; 3-Methoxy-2-methylbenzeneamine; 3-Methoxy-2-methylphenylamine

登记号

• CAS号: 19500-02-8
• MDL号: MFCD06412568
• PubChem SID: 162033071
• PubChem CID: 11804822

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4876772
• LogD (pH = 7.4): 1.4999117
• Log P: 1.50007
• 摩尔折射率: 42.2628 cm^3
• 极化性: 15.752799 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Brown Oil
• 熔点: 27-28 °C
• 闪点: >110 °C; >230 °F

安全信息

• 保存条件: Refrigerator, under inert atmosphere
• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 1
• 危险公开号: 22
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H11NO

详细说明

Sigma Aldrich - 721484

包装
1 g in glass bottle

Toronto Research Chemicals - M263300

3-Methoxy-2-methylaniline is a aniline derivative used in the preparation of indoles and indazoles with potential neurochemical activity, as well as in the preparation of quinoline based antiviral agents.

参考文献

• Vernekar, S. et al.: J. Med. Chem., 53, 2324 (2010)
• Raboisson, P. et al.: Bioorg. Med. Chem. Lett., 18, 5095 (2010)