tert-butyl N-(3-formylpyridin-4-yl)carbamate

• ChemBase编号: 90793
• 分子式: C11H14N2O3
• 平均质量: 222.24046
• 单一同位素质量: 222.10044232
• SMILES: n1cc(c(cc1)NC(=O)OC(C)(C)C)C=O
• Canonical SMILES: O=Cc1cnccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-9-4-5-12-6-8(9)7-14/h4-7H,1-3H3,(H,12,13,15)
• InChIKey: UFWCFTNUYXZYKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(3-formylpyridin-4-yl)carbamate
• IUPAC传统名: tert-butyl N-(3-formylpyridin-4-yl)carbamate
• 别名: tert-Butyl (3-formylpyridin-4-yl)carbamate; 4-Aminopyridine-3-carboxaldehyde, 4-BOC protected 95%; tert-Butyl (3-formylpyridin-4-yl)carbamate; tert-butyl N-(3-formylpyridin-4-yl)carbamate; TERT-BUTYL 3-FORMYLPYRIDIN-4-YLCARBAMATE

登记号

• CAS号: 116026-93-8
• MDL号: MFCD01860246
• PubChem SID: 162077524
• PubChem CID: 819566

理论计算性质

• Acid pKa: 12.175469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3681701
• LogD (pH = 7.4): 1.3788911
• Log P: 1.3790369
• 摩尔折射率: 60.7773 cm^3
• 极化性: 22.458456 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

理化性质

• 熔点: 62 - 64°C
• 疏水性(logP): 2.349

安全信息

• 保存注意事项: Irritant/Keep Cold

产品相关信息

• 纯度: 95%; 95+%; 98%