7-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one

• ChemBase编号: 51692
• 分子式: C8H8N2O2
• 平均质量: 164.16132
• 单一同位素质量: 164.05857751
• SMILES: c1c(cc2c(n1)OCC(=O)N2)C
• Canonical SMILES: Cc1cc2NC(=O)COc2nc1
• InChI: InChI=1S/C8H8N2O2/c1-5-2-6-8(9-3-5)12-4-7(11)10-6/h2-3H,4H2,1H3,(H,10,11)
• InChIKey: KGEVGJXPLWMQCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one
• IUPAC传统名: 7-methyl-1H,3H-pyrido[2,3-b][1,4]oxazin-2-one
• 别名: 7-Methyl-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one; 7-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one; 7-Methyl-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one

登记号

• CAS号: 1198154-56-1
• MDL号: MFCD15530321
• PubChem SID: 162056455
• PubChem CID: 46318226

理论计算性质

• Acid pKa: 10.863309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64421856
• LogD (pH = 7.4): 0.6446709
• Log P: 0.64482045
• 摩尔折射率: 44.0229 cm^3
• 极化性: 16.066805 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 259 - 261°C
• 疏水性(logP): 1.065

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C8H8N2O2

详细说明

Sigma Aldrich - ADE001276

Other Notes
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