3-chloro-4-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine

• ChemBase编号: 806239
• 分子式: C11H16BClN2O2
• 平均质量: 254.52094
• 单一同位素质量: 254.09933584
• SMILES: CC1(C)OB(OC1(C)C)c1nnc(c(c1)C)Cl
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1nnc(c(c1)C)Cl
• InChI: InChI=1S/C11H16BClN2O2/c1-7-6-8(14-15-9(7)13)12-16-10(2,3)11(4,5)17-12/h6H,1-5H3
• InChIKey: ZHRUHEOWMOSYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine
• IUPAC传统名: 3-chloro-4-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine
• 别名: 5-METHYL-6-CHLOROPYRIDAZINE-3-BORONIC ACID PINACOL ESTER

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3125
• LogD (pH = 7.4): 3.3125
• Log P: 3.3125
• 摩尔折射率: 64.6403 cm^3
• 极化性: 25.963701 Å^3
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%