1-(6-fluoro-1,2,3,4-tetrahydro-1,8-naphthyridin-1-yl)-2,2-dimethylpropan-1-one

• ChemBase编号: 51646
• 分子式: C13H17FN2O
• 平均质量: 236.2852832
• 单一同位素质量: 236.13249139
• SMILES: c1(cnc2c(c1)CCCN2C(=O)C(C)(C)C)F
• Canonical SMILES: Fc1cnc2c(c1)CCCN2C(=O)C(C)(C)C
• InChI: InChI=1S/C13H17FN2O/c1-13(2,3)12(17)16-6-4-5-9-7-10(14)8-15-11(9)16/h7-8H,4-6H2,1-3H3
• InChIKey: IUBSHJRDDRRQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-1,2,3,4-tetrahydro-1,8-naphthyridin-1-yl)-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-(6-fluoro-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-2,2-dimethylpropan-1-one
• 别名: 1-(6-Fluoro-3,4-dihydro-1,8-naphthyridin-1(2H)-yl)-2,2-dimethylpropan-1-one; 1-(6-Fluoro-3,4-dihydro-1,8-naphthyridin-1(2H)-yl) -2,2-dimethylpropan-1-one; 1-(6-Fluoro-3,4-dihydro-1,8-naphthyridin-1(2H)-yl)-2,2-dimethylpropan-1-one

登记号

• CAS号: 1222533-74-5
• MDL号: MFCD16628235
• PubChem SID: 162056409
• PubChem CID: 49761598

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8785021
• LogD (pH = 7.4): 2.8785028
• Log P: 2.8785028
• 摩尔折射率: 64.0229 cm^3
• 极化性: 24.307934 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1
• 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): C13H17FN2O

详细说明

Sigma Aldrich - ADE000852

Other Notes
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