2-(dimethoxymethyl)-6-(trifluoromethyl)-1,8-naphthyridine

• ChemBase编号: 54513
• 分子式: C12H11F3N2O2
• 平均质量: 272.2231496
• 单一同位素质量: 272.07726226
• SMILES: c1(cnc2c(c1)ccc(n2)C(OC)OC)C(F)(F)F
• Canonical SMILES: COC(c1ccc2c(n1)ncc(c2)C(F)(F)F)OC
• InChI: InChI=1S/C12H11F3N2O2/c1-18-11(19-2)9-4-3-7-5-8(12(13,14)15)6-16-10(7)17-9/h3-6,11H,1-2H3
• InChIKey: ADUYRXAVXAAYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethoxymethyl)-6-(trifluoromethyl)-1,8-naphthyridine
• IUPAC传统名: 2-(dimethoxymethyl)-6-(trifluoromethyl)-1,8-naphthyridine
• 别名: 2-(Dimethoxymethyl)-6-(trifluoromethyl)-1,8-naphthyridine; 2-(Dimethoxymethyl)-6-(trifluoromethyl)-1,8-naphthyridine

登记号

• MDL号: MFCD18374124
• PubChem SID: 162059276
• PubChem CID: 50989177

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4277163
• LogD (pH = 7.4): 2.4277165
• Log P: 2.4277165
• 摩尔折射率: 62.3634 cm^3
• 极化性: 23.445513 Å^3
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C12H11F3N2O2

详细说明

Sigma Aldrich - ADE000877

Other Notes
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