tert-butyl N-(4-formyl-5-methoxypyridin-3-yl)carbamate

• ChemBase编号: 32453
• 分子式: C12H16N2O4
• 平均质量: 252.26644
• 单一同位素质量: 252.111007
• SMILES: c1(cncc(c1C=O)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: O=Cc1c(cncc1OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-9-5-13-6-10(17-4)8(9)7-15/h5-7H,1-4H3,(H,14,16)
• InChIKey: LTLUHPMDNVETLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(4-formyl-5-methoxypyridin-3-yl)carbamate
• IUPAC传统名: tert-butyl N-(4-formyl-5-methoxypyridin-3-yl)carbamate
• 别名: tert-Butyl 4-formyl-5-methoxypyridin-3-ylcarbamate; tert-Butyl 4-formyl-5-methoxypyridin-3-ylcarbamate

登记号

• CAS号: 1049677-54-4
• MDL号: MFCD11053566
• PubChem SID: 160995760
• PubChem CID: 45361738

理论计算性质

• Acid pKa: 11.799165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2209822
• LogD (pH = 7.4): 1.2213444
• Log P: 1.2213656
• 摩尔折射率: 67.2405 cm^3
• 极化性: 25.009937 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 5
• 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): C12H16N2O4

详细说明

Sigma Aldrich - ADE000456

Other Notes
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