8-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H,3H-[1,4]dioxino[2,3-b]pyridine

• ChemBase编号: 51545
• 分子式: C13H18BNO4
• 平均质量: 263.09732
• 单一同位素质量: 263.13288846
• SMILES: c1cnc2c(c1B1OC(C(O1)(C)C)(C)C)OCCO2
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccnc2c1OCCO2
• InChI: InChI=1S/C13H18BNO4/c1-12(2)13(3,4)19-14(18-12)9-5-6-15-11-10(9)16-7-8-17-11/h5-6H,7-8H2,1-4H3
• InChIKey: HSIMPSRXFOCKQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H,3H-[1,4]dioxino[2,3-b]pyridine
• IUPAC传统名: 8-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H,3H-[1,4]dioxino[2,3-b]pyridine
• 别名: 8-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine; 8-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine

登记号

• MDL号: MFCD16628208
• PubChem SID: 162056308
• PubChem CID: 49761555

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6038964
• LogD (pH = 7.4): 2.6039
• Log P: 2.6039
• 摩尔折射率: 64.8271 cm^3
• 极化性: 27.436916 Å^3
• 极化表面积: 49.81 Å^2
• 可自由旋转的化学键: 1
• 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

• Empirical Formula (Hill Notation): C13H18BNO4

详细说明

Sigma Aldrich - ADE000023

Other Notes
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