2-(methylsulfanyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

• ChemBase编号: 144219
• 分子式: C11H17BN2O2S
• 平均质量: 252.14088
• 单一同位素质量: 252.11037919
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H17BN2O2S/c1-10(2)11(3,4)16-12(15-10)8-6-13-9(17-5)14-7-8/h6-7H,1-5H3
• InChIKey: AFKIHRZPPIRQCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• 别名: 2-(Methylthio)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine; 2-(Methylthio)pyrimidinyl-5-boronic acid pinacol ester; 2-(METHYLTHIO)PYRIMIDINE-5-BORONIC ACID PINACOL ESTER

登记号

• CAS号: 940284-18-4
• MDL号: MFCD07781247
• PubChem SID: 162238435
• PubChem CID: 16414219

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.102794
• LogD (pH = 7.4): 3.1028
• Log P: 3.1028
• 摩尔折射率: 65.0823 cm^3
• 极化性: 27.134632 Å^3
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 73-78 °C

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 95%; 98%
• Empirical Formula (Hill Notation): C11H17BN2O2S

详细说明

Sigma Aldrich - 732370

包装
1 g in glass bottle