tert-butyl N-(4-chloro-5-formylpyridin-2-yl)carbamate

• ChemBase编号: 801286
• 分子式: C11H13ClN2O3
• 平均质量: 256.68552
• 单一同位素质量: 256.06146997
• SMILES: N(C(=O)OC(C)(C)C)c1ncc(c(c1)Cl)C=O
• Canonical SMILES: O=Cc1cnc(cc1Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H13ClN2O3/c1-11(2,3)17-10(16)14-9-4-8(12)7(6-15)5-13-9/h4-6H,1-3H3,(H,13,14,16)
• InChIKey: XKJHAAGESUJSGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(4-chloro-5-formylpyridin-2-yl)carbamate
• IUPAC传统名: tert-butyl N-(4-chloro-5-formylpyridin-2-yl)carbamate
• 别名: TERT-BUTYL 4-CHLORO-5-FORMYLPYRIDIN-2-YLCARBAMATE

理论计算性质

• Acid pKa: 12.755625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5774758
• LogD (pH = 7.4): 2.5775366
• Log P: 2.5775392
• 摩尔折射率: 65.8956 cm^3
• 极化性: 24.409958 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%