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

• ChemBase编号: 50664
• 分子式: C7H8N2O
• 平均质量: 136.15122
• 单一同位素质量: 136.06366289
• SMILES: c1ncc2c(c1)NCCO2
• Canonical SMILES: C1COc2c(N1)ccnc2
• InChI: InChI=1S/C7H8N2O/c1-2-8-5-7-6(1)9-3-4-10-7/h1-2,5,9H,3-4H2
• InChIKey: AMSFZNPHLRKOIB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 194022-45-2
• MDL号: MFCD13176662
• PubChem SID: 162055427
• PubChem CID: 21961536

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0822842
• LogD (pH = 7.4): -0.8668552
• Log P: -0.100844696
• 摩尔折射率: 38.5891 cm^3
• 极化性: 14.202825 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

• Empirical Formula (Hill Notation): C7H8N2O

详细说明

Sigma Aldrich - ADE001246

Other Notes
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