1-tert-butyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one

• ChemBase编号: 50616
• 分子式: C11H14N2O2
• 平均质量: 206.24106
• 单一同位素质量: 206.1055277
• SMILES: c1ccc2c(n1)OCC(=O)N2C(C)(C)C
• Canonical SMILES: CC(N1C(=O)COc2c1cccn2)(C)C
• InChI: InChI=1S/C11H14N2O2/c1-11(2,3)13-8-5-4-6-12-10(8)15-7-9(13)14/h4-6H,7H2,1-3H3
• InChIKey: NXHJESYEVATZBG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1203499-66-4
• MDL号: MFCD13176676
• PubChem SID: 162055379
• PubChem CID: 46318215

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0492338
• LogD (pH = 7.4): 1.0494224
• Log P: 1.0494248
• 摩尔折射率: 55.9032 cm^3
• 极化性: 21.638414 Å^3
• 极化表面积: 42.43 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

• Empirical Formula (Hill Notation): C11H14N2O2

详细说明

Sigma Aldrich - ADE001265

Other Notes
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