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

• ChemBase编号: 54509
• 分子式: C14H19BINO3
• 平均质量: 387.02103
• 单一同位素质量: 387.05027187
• SMILES: c1(cc(c2c(n1)CCCO2)B1OC(C(O1)(C)C)(C)C)I
• Canonical SMILES: Ic1cc(B2OC(C(O2)(C)C)(C)C)c2c(n1)CCCO2
• InChI: InChI=1S/C14H19BINO3/c1-13(2)14(3,4)20-15(19-13)9-8-11(16)17-10-6-5-7-18-12(9)10/h8H,5-7H2,1-4H3
• InChIKey: NGGKXBHWLFHPBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-iodo-8-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H,3H,4H-pyrano[3,2-b]pyridine
• IUPAC传统名: 6-iodo-8-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H,3H,4H-pyrano[3,2-b]pyridine
• 别名: 6-Iodo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyrano[3,2-b]pyridine; 6-Iodo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyrano[3,2-b]pyridine

登记号

• MDL号: MFCD18374080
• PubChem SID: 162059272
• PubChem CID: 50987583

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8368995
• LogD (pH = 7.4): 3.8369
• Log P: 3.8369
• 摩尔折射率: 80.5768 cm^3
• 极化性: 33.72583 Å^3
• 极化表面积: 40.58 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): C14H19BINO3

详细说明

Sigma Aldrich - ADE000009

Other Notes
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