1-{6-iodo-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one

• ChemBase编号: 51694
• 分子式: C12H15IN2O2
• 平均质量: 346.16417
• 单一同位素质量: 346.01782573
• SMILES: c1(ccc2c(n1)OCCN2C(=O)C(C)(C)C)I
• Canonical SMILES: O=C(C(C)(C)C)N1CCOc2c1ccc(n2)I
• InChI: InChI=1S/C12H15IN2O2/c1-12(2,3)11(16)15-6-7-17-10-8(15)4-5-9(13)14-10/h4-5H,6-7H2,1-3H3
• InChIKey: ZMRLYMRYNIFQRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-iodo-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{6-iodo-2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one
• 别名: 1-(6-Iodo-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-1-yl)-2,2-dimethylpropan-1-one; 1-(6-Iodo-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-1-yl)-2,2-dimethylpropan-1-one

登记号

• MDL号: MFCD16628268
• PubChem SID: 162056457
• PubChem CID: 49761651

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8836796
• LogD (pH = 7.4): 2.8836796
• Log P: 2.8836796
• 摩尔折射率: 73.4607 cm^3
• 极化性: 28.768934 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): C12H15IN2O2

详细说明

Sigma Aldrich - ADE001278

Other Notes
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