7-bromo-2H,3H,4H-pyrido[3,2-b][1,4]oxazine

• ChemBase编号: 45009
• 分子式: C7H7BrN2O
• 平均质量: 215.04728
• 单一同位素质量: 213.97417485
• SMILES: c1(cnc2c(c1)OCCN2)Br
• Canonical SMILES: Brc1cc2OCCNc2nc1
• InChI: InChI=1S/C7H7BrN2O/c8-5-3-6-7(10-4-5)9-1-2-11-6/h3-4H,1-2H2,(H,9,10)
• InChIKey: CYISPVTTZWJFEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-bromo-2H,3H,4H-pyrido[3,2-b][1,4]oxazine
• IUPAC传统名: 7-bromo-2H,3H,4H-pyrido[3,2-b][1,4]oxazine
• 别名: 7-Bromo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine; 7-Bromo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine

登记号

• CAS号: 34950-82-8
• MDL号: MFCD09025906
• PubChem SID: 162049772
• PubChem CID: 24229635

理论计算性质

• Acid pKa: 17.765842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2224106
• LogD (pH = 7.4): 1.2618372
• Log P: 1.2623655
• 摩尔折射率: 46.5254 cm^3
• 极化性: 17.141926 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 0
• 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

• 纯度: 97%
• Empirical Formula (Hill Notation): C7H7BrN2O

详细说明

Sigma Aldrich - ADE001250

Other Notes
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