6-(3-hydroxyprop-1-yn-1-yl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one

• ChemBase编号: 50619
• 分子式: C10H8N2O3
• 平均质量: 204.18212
• 单一同位素质量: 204.05349213
• SMILES: n1c(ccc2c1OCC(=O)N2)C#CCO
• Canonical SMILES: OCC#Cc1ccc2c(n1)OCC(=O)N2
• InChI: InChI=1S/C10H8N2O3/c13-5-1-2-7-3-4-8-10(11-7)15-6-9(14)12-8/h3-4,13H,5-6H2,(H,12,14)
• InChIKey: LMHVWSKVTSDZBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-hydroxyprop-1-yn-1-yl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one
• IUPAC传统名: 6-(3-hydroxyprop-1-yn-1-yl)-1H,3H-pyrido[2,3-b][1,4]oxazin-2-one
• 别名: 6-(3-Hydroxyprop-1-ynyl)-1H-pyrido-[2,3-b][1,4]oxazin-2(3H)-one; 6-(3-Hydroxyprop-1-ynyl)-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one; 6-(3-Hydroxyprop-1-ynyl)-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one

登记号

• CAS号: 1203499-41-5
• MDL号: MFCD13563082
• PubChem SID: 162055382
• PubChem CID: 46318218

理论计算性质

• Acid pKa: 11.020933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22373764
• LogD (pH = 7.4): 0.22364476
• Log P: 0.2237436
• 摩尔折射率: 51.0575 cm^3
• 极化性: 19.377575 Å^3
• 极化表面积: 71.45 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): C10H8N2O3

详细说明

Sigma Aldrich - ADE001268

Other Notes
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