tert-butyl N-[1-(2-bromopyridin-4-yl)cyclopropyl]carbamate

• ChemBase编号: 801339
• 分子式: C13H17BrN2O2
• 平均质量: 313.19028
• 单一同位素质量: 312.04733979
• SMILES: N(C(=O)OC(C)(C)C)C1(CC1)c1cc(ncc1)Br
• Canonical SMILES: O=C(NC1(CC1)c1ccnc(c1)Br)OC(C)(C)C
• InChI: InChI=1S/C13H17BrN2O2/c1-12(2,3)18-11(17)16-13(5-6-13)9-4-7-15-10(14)8-9/h4,7-8H,5-6H2,1-3H3,(H,16,17)
• InChIKey: RDUISJDOWOIILY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[1-(2-bromopyridin-4-yl)cyclopropyl]carbamate
• IUPAC传统名: tert-butyl N-[1-(2-bromopyridin-4-yl)cyclopropyl]carbamate
• 别名: TERT-BUTYL 1-(2-BROMOPYRIDIN-4-YL)CYCLOPROPYLCARBAMATE

理论计算性质

• Acid pKa: 12.80262
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7370162
• LogD (pH = 7.4): 2.7370453
• Log P: 2.7370472
• 摩尔折射率: 72.8133 cm^3
• 极化性: 28.22272 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%