tert-butyl N-[2-(6-bromopyridin-3-yl)propan-2-yl]carbamate

• ChemBase编号: 801338
• 分子式: C13H19BrN2O2
• 平均质量: 315.20616
• 单一同位素质量: 314.06298986
• SMILES: N(C(=O)OC(C)(C)C)C(C)(C)c1cnc(cc1)Br
• Canonical SMILES: O=C(NC(c1ccc(nc1)Br)(C)C)OC(C)(C)C
• InChI: InChI=1S/C13H19BrN2O2/c1-12(2,3)18-11(17)16-13(4,5)9-6-7-10(14)15-8-9/h6-8H,1-5H3,(H,16,17)
• InChIKey: WOYXUGKXBQLLBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-(6-bromopyridin-3-yl)propan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[2-(6-bromopyridin-3-yl)propan-2-yl]carbamate
• 别名: TERT-BUTYL 1-(6-BROMOPYRIDIN-3-YL)-1-METHYLETHYLCARBAMATE

理论计算性质

• Acid pKa: 12.996139
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0448482
• LogD (pH = 7.4): 3.0448644
• Log P: 3.0448656
• 摩尔折射率: 74.7695 cm^3
• 极化性: 28.926355 Å^3
• 极化表面积: 51.22 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%