4-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

• ChemBase编号: 101730
• 分子式: C17H19BF3NO2S
• 平均质量: 369.2094696
• 单一同位素质量: 369.11816491
• SMILES: c1(B2OC(C(O2)(C)C)(C)C)sc(nc1C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1nc(sc1B1OC(C(O1)(C)C)(C)C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H19BF3NO2S/c1-10-13(18-23-15(2,3)16(4,5)24-18)25-14(22-10)11-6-8-12(9-7-11)17(19,20)21/h6-9H,1-5H3
• InChIKey: ZUROXICAUJQTIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• IUPAC传统名: 4-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• 别名: 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

登记号

• CAS号: 690631-96-0
• MDL号: MFCD05664416
• PubChem SID: 162088867
• PubChem CID: 2794643

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.4242816
• LogD (pH = 7.4): 5.4242997
• Log P: 5.4243
• 摩尔折射率: 95.7482 cm^3
• 极化性: 34.86048 Å^3
• 极化表面积: 31.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 97%; 98%