3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridine

• ChemBase编号: 54454
• 分子式: C14H17BN2O2
• 平均质量: 256.10798
• 单一同位素质量: 256.13830819
• SMILES: c1c(cc2c(n1)cccn2)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnc2c(c1)nccc2
• InChI: InChI=1S/C14H17BN2O2/c1-13(2)14(3,4)19-15(18-13)10-8-12-11(17-9-10)6-5-7-16-12/h5-9H,1-4H3
• InChIKey: ZLJJTKKBVUARJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridine
• IUPAC传统名: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridine
• 别名: 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridine; 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridine

登记号

• MDL号: MFCD13182107
• PubChem SID: 162059217
• PubChem CID: 50987584

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.076967
• LogD (pH = 7.4): 3.0769997
• Log P: 3.077
• 摩尔折射率: 67.1055 cm^3
• 极化性: 29.743113 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

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): C14H17BN2O2

详细说明

Sigma Aldrich - ADE000861

Other Notes
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