1-(2,2-dimethylpropanoyl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-6-carboxylic acid

• ChemBase编号: 51701
• 分子式: C13H16N2O4
• 平均质量: 264.27714
• 单一同位素质量: 264.111007
• SMILES: c1(ccc2c(n1)OCCN2C(=O)C(C)(C)C)C(=O)O
• Canonical SMILES: O=C(C(C)(C)C)N1CCOc2c1ccc(n2)C(=O)O
• InChI: InChI=1S/C13H16N2O4/c1-13(2,3)12(18)15-6-7-19-10-9(15)5-4-8(14-10)11(16)17/h4-5H,6-7H2,1-3H3,(H,16,17)
• InChIKey: CCIBOAMARZYIMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropanoyl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-6-carboxylic acid
• IUPAC传统名: 1-(2,2-dimethylpropanoyl)-2H,3H-pyrido[2,3-b][1,4]oxazine-6-carboxylic acid
• 别名: 1-Pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxylic acid; 1-Pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxylic acid; 1-Pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]-oxazine-6-carboxylic acid

登记号

• MDL号: MFCD16628275
• PubChem SID: 162056464
• PubChem CID: 49761658

理论计算性质

• Acid pKa: 3.6419659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.082568094
• LogD (pH = 7.4): -1.372815
• Log P: 1.9655808
• 摩尔折射率: 67.2743 cm^3
• 极化性: 25.884295 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 2
• 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

• Empirical Formula (Hill Notation): C13H16N2O4

详细说明

Sigma Aldrich - ADE001286

Other Notes
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