6-[2-(trimethylsilyl)ethynyl]-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one

• ChemBase编号: 50620
• 分子式: C12H14N2O2Si
• 平均质量: 246.33726
• 单一同位素质量: 246.08245423
• SMILES: n1c(ccc2c1OCC(=O)N2)C#C[Si](C)(C)C
• Canonical SMILES: O=C1COc2c(N1)ccc(n2)C#C[Si](C)(C)C
• InChI: InChI=1S/C12H14N2O2Si/c1-17(2,3)7-6-9-4-5-10-12(13-9)16-8-11(15)14-10/h4-5H,8H2,1-3H3,(H,14,15)
• InChIKey: FRBGNSZWKAUYEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(trimethylsilyl)ethynyl]-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one
• IUPAC传统名: 6-[2-(trimethylsilyl)ethynyl]-1H,3H-pyrido[2,3-b][1,4]oxazin-2-one
• 别名: 6-((Trimethylsilyl)ethynyl)-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one; 6-((Trimethylsilyl)ethynyl)-1H-pyrido-[2,3-b][1,4]oxazin-2(3H)-one; 6-((Trimethylsilyl)ethynyl)-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one

登记号

• CAS号: 1203499-42-6
• MDL号: MFCD13563083
• PubChem SID: 162055383
• PubChem CID: 46318219

理论计算性质

• Acid pKa: 11.035571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6140912
• LogD (pH = 7.4): 2.6140018
• Log P: 2.6141
• 摩尔折射率: 58.8463 cm^3
• 极化性: 25.319967 Å^3
• 极化表面积: 51.22 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): C12H14N2O2Si

详细说明

Sigma Aldrich - ADE001269

Other Notes
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