3-(trifluoromethyl)-1,8-naphthyridine

• ChemBase编号: 54518
• 分子式: C9H5F3N2
• 平均质量: 198.1446096
• 单一同位素质量: 198.04048283
• SMILES: c1(cnc2c(c1)cccn2)C(F)(F)F
• Canonical SMILES: FC(c1cnc2c(c1)cccn2)(F)F
• InChI: InChI=1S/C9H5F3N2/c10-9(11,12)7-4-6-2-1-3-13-8(6)14-5-7/h1-5H
• InChIKey: CBAVWUUTLLHPHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(trifluoromethyl)-1,8-naphthyridine
• IUPAC传统名: 3-(trifluoromethyl)-1,8-naphthyridine
• 别名: 3-(Trifluoromethyl)-1,8-naphthyridine; 3-(Trifluoromethyl)-1,8-naphthyridine

登记号

• MDL号: MFCD18374125
• PubChem SID: 162059281
• PubChem CID: 50989367

理论计算性质

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1160755
• LogD (pH = 7.4): 2.116081
• Log P: 2.116081
• 摩尔折射率: 45.3689 cm^3
• 极化性: 16.490492 Å^3
• 极化表面积: 25.78 Å^2

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): C9H5F3N2

详细说明

Sigma Aldrich - ADE000878

Other Notes
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