tert-butyl N-{2H,3H-[1,4]dioxino[2,3-b]pyridin-7-yl}carbamate

• ChemBase编号: 54440
• 分子式: C12H16N2O4
• 平均质量: 252.26644
• 单一同位素质量: 252.111007
• SMILES: c1(cnc2c(c1)OCCO2)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cnc2c(c1)OCCO2
• InChI: InChI=1S/C12H16N2O4/c1-12(2,3)18-11(15)14-8-6-9-10(13-7-8)17-5-4-16-9/h6-7H,4-5H2,1-3H3,(H,14,15)
• InChIKey: TZAOPISIPNHPQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-{2H,3H-[1,4]dioxino[2,3-b]pyridin-7-yl}carbamate
• IUPAC传统名: tert-butyl N-{2H,3H-[1,4]dioxino[2,3-b]pyridin-7-yl}carbamate
• 别名: tert-Butyl (2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)carbamate; tert-Butyl (2,3-dihydro-[1,4]dioxino-[2,3-b]pyridin-7-yl)carbamate; tert-Butyl (2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)carbamate

登记号

• MDL号: MFCD18374087
• PubChem SID: 162059203
• PubChem CID: 50986469

理论计算性质

• Acid pKa: 12.423773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7740514
• LogD (pH = 7.4): 1.7741197
• Log P: 1.7741246
• 摩尔折射率: 65.4642 cm^3
• 极化性: 24.909895 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 3
• 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): C12H16N2O4

详细说明

Sigma Aldrich - ADE000040

Other Notes
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