2-(propan-2-yloxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole

• ChemBase编号: 89107
• 分子式: C12H20BNO3S
• 平均质量: 269.1681
• 单一同位素质量: 269.12569491
• SMILES: B1(c2cnc(s2)OC(C)C)OC(C)(C)C(O1)(C)C
• Canonical SMILES: CC(Oc1ncc(s1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C12H20BNO3S/c1-8(2)15-10-14-7-9(18-10)13-16-11(3,4)12(5,6)17-13/h7-8H,1-6H3
• InChIKey: KGNZRFJWPICBLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yloxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
• IUPAC传统名: 2-isopropoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
• 别名: 2-[(Prop-2-yl)oxy]-1,3-thiazole-5-boronic acid, pinacol ester; 2-[(Prop-2-yl)oxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole; 2-Isopropoxy-1,3-thiazole-5-boronic acid, pinacol ester

登记号

• PubChem SID: 162104706
• PubChem CID: 45785794

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5875998
• LogD (pH = 7.4): 3.5876
• Log P: 3.5876
• 摩尔折射率: 65.1853 cm^3
• 极化性: 28.029884 Å^3
• 极化表面积: 40.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant/Stench/Keep Cold/Store under Argon