tert-butyl 6-iodo-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-1-carboxylate

• ChemBase编号: 54527
• 分子式: C12H15IN2O3
• 平均质量: 362.16357
• 单一同位素质量: 362.01274035
• SMILES: c1(ccc2c(n1)OCCN2C(=O)OC(C)(C)C)I
• Canonical SMILES: O=C(N1CCOc2c1ccc(n2)I)OC(C)(C)C
• InChI: InChI=1S/C12H15IN2O3/c1-12(2,3)18-11(16)15-6-7-17-10-8(15)4-5-9(13)14-10/h4-5H,6-7H2,1-3H3
• InChIKey: WUIDSMOCKFSZBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 6-iodo-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-1-carboxylate
• IUPAC传统名: tert-butyl 6-iodo-2H,3H-pyrido[2,3-b][1,4]oxazine-1-carboxylate
• 别名: tert-Butyl 6-iodo-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-1-carboxylate; tert-Butyl 6-iodo-2,3-dihydro-1H-pyrido-[2,3-b][1,4]oxazine-1-carboxylate; tert-Butyl 6-iodo-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-1-carboxylate

登记号

• CAS号: 1214932-35-0
• MDL号: MFCD18374154
• PubChem SID: 162059290
• PubChem CID: 50986453

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.757394
• LogD (pH = 7.4): 2.757394
• Log P: 2.757394
• 摩尔折射率: 75.1875 cm^3
• 极化性: 29.539228 Å^3
• 极化表面积: 51.66 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): C12H15IN2O3

详细说明

Sigma Aldrich - ADE001288

Other Notes
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