tert-butyl N-[5-fluoro-2-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

• ChemBase编号: 300994
• 分子式: C18H27BFNO5
• 平均质量: 367.2200832
• 单一同位素质量: 367.19663159
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(c(cc1F)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cc(B2OC(C(O2)(C)C)(C)C)c(cc1NC(=O)OC(C)(C)C)F
• InChI: InChI=1S/C18H27BFNO5/c1-16(2,3)24-15(22)21-13-10-12(20)11(9-14(13)23-8)19-25-17(4,5)18(6,7)26-19/h9-10H,1-8H3,(H,21,22)
• InChIKey: NSJWIVJGGRSVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[5-fluoro-2-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• IUPAC传统名: tert-butyl N-[5-fluoro-2-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• 别名: 4-tert-Butoxycarbonylamino-2-fluoro-5-methoxyphenylboronic acid pinacol ester; 4-(Boc-amino)-2-fluoro-5-methoxybenzeneboronic acid pinacol ester

登记号

• MDL号: MFCD22419266

理论计算性质

• Acid pKa: 11.843295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5717998
• LogD (pH = 7.4): 4.5717845
• Log P: 4.5718
• 摩尔折射率: 92.6849 cm^3
• 极化性: 37.32773 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 96%