2-chloro-3-(dimethoxymethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase编号: 44875
• 分子式: C14H21BClNO4
• 平均质量: 313.58484
• 单一同位素质量: 313.12521624
• SMILES: c1cnc(c(c1B1OC(C(O1)(C)C)(C)C)C(OC)OC)Cl
• Canonical SMILES: COC(c1c(Cl)nccc1B1OC(C(O1)(C)C)(C)C)OC
• InChI: InChI=1S/C14H21BClNO4/c1-13(2)14(3,4)21-15(20-13)9-7-8-17-11(16)10(9)12(18-5)19-6/h7-8,12H,1-6H3
• InChIKey: QYVUCDAMZFZENI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-(dimethoxymethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC传统名: 2-chloro-3-(dimethoxymethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• 别名: 2-Chloro-3-(dimethoxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Chloro-3-(dimethoxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

登记号

• MDL号: MFCD12922732
• PubChem SID: 162049638
• PubChem CID: 46737857

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.393
• LogD (pH = 7.4): 3.393
• Log P: 3.393
• 摩尔折射率: 76.7705 cm^3
• 极化性: 31.979948 Å^3
• 极化表面积: 49.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C14H21BClNO4

详细说明

Sigma Aldrich - ADE000664

Other Notes
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