2,2-dimethyl-1-(1,2,3,4-tetrahydro-1,8-naphthyridin-1-yl)propan-1-one

• ChemBase编号: 16213
• 分子式: C13H18N2O
• 平均质量: 218.29482
• 单一同位素质量: 218.14191321
• SMILES: C(=O)(C(C)(C)C)N1CCCc2cccnc12
• Canonical SMILES: O=C(C(C)(C)C)N1CCCc2c1nccc2
• InChI: InChI=1S/C13H18N2O/c1-13(2,3)12(16)15-9-5-7-10-6-4-8-14-11(10)15/h4,6,8H,5,7,9H2,1-3H3
• InChIKey: SKGNVOLABANBPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-(1,2,3,4-tetrahydro-1,8-naphthyridin-1-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-2H-1,8-naphthyridin-1-yl)-2,2-dimethylpropan-1-one
• 别名: 1-(3,4-Dihydro-2H-[1,8]naphthyridin-1-yl)-2,2-dimethyl-propan-1-one; 1-(3,4-Dihydro-2H-[1,8]naphthyridin-1-yl)-2,2-dimethyl-propan-1-one

登记号

• CAS号: 824429-54-1
• MDL号: MFCD06659021
• PubChem SID: 160979520
• PubChem CID: 17998788

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.735462
• LogD (pH = 7.4): 2.7357967
• Log P: 2.735801
• 摩尔折射率: 63.8065 cm^3
• 极化性: 24.628347 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%; 98%
• Empirical Formula (Hill Notation): C13H18N2O

详细说明

Sigma Aldrich - ADE000837

Other Notes
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