6-iodo-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one

• ChemBase编号: 50615
• 分子式: C7H5IN2O2
• 平均质量: 276.03127
• 单一同位素质量: 275.93957541
• SMILES: c1(ccc2c(n1)OCC(=O)N2)I
• Canonical SMILES: O=C1COc2c(N1)ccc(n2)I
• InChI: InChI=1S/C7H5IN2O2/c8-5-2-1-4-7(10-5)12-3-6(11)9-4/h1-2H,3H2,(H,9,11)
• InChIKey: XGPPXLXJNTXAQP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1203499-25-5
• MDL号: MFCD13176674
• PubChem SID: 162055378
• PubChem CID: 46318213

理论计算性质

• Acid pKa: 10.843958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0929292
• LogD (pH = 7.4): 1.0927827
• Log P: 1.0929312
• 摩尔折射率: 52.0523 cm^3
• 极化性: 19.784029 Å^3
• 极化表面积: 51.22 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): C7H5IN2O2

详细说明

Sigma Aldrich - ADE001264

Other Notes
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