tert-butyl N-({7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridin-8-yl}methyl)carbamate

• ChemBase编号: 65538
• 分子式: C13H17ClN2O4
• 平均质量: 300.73808
• 单一同位素质量: 300.08768471
• SMILES: c1(cnc2c(c1CNC(=O)OC(C)(C)C)OCCO2)Cl
• Canonical SMILES: O=C(OC(C)(C)C)NCc1c(Cl)cnc2c1OCCO2
• InChI: InChI=1S/C13H17ClN2O4/c1-13(2,3)20-12(17)16-6-8-9(14)7-15-11-10(8)18-4-5-19-11/h7H,4-6H2,1-3H3,(H,16,17)
• InChIKey: ZRAIPVZWCABVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-({7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridin-8-yl}methyl)carbamate
• IUPAC传统名: tert-butyl N-({7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridin-8-yl}methyl)carbamate
• 别名: tert-Butyl ((7-chloro-2,3-dihydro-[1,4]dioxino-[2,3-b]pyridin-8-yl)methyl)carbamate; tert-Butyl ((7-chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)methyl)carbamate

登记号

• MDL号: MFCD20487096
• PubChem SID: 162031277
• PubChem CID: 71299063

理论计算性质

• Acid pKa: 12.974641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0850677
• LogD (pH = 7.4): 2.0850728
• Log P: 2.085074
• 摩尔折射率: 73.3232 cm^3
• 极化性: 28.696913 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 4
• 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