2,2-dimethyl-1-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydro-1,8-naphthyridin-1-yl]propan-1-one

• ChemBase编号: 51653
• 分子式: C19H29BN2O3
• 平均质量: 344.25616
• 单一同位素质量: 344.2271232
• SMILES: c1(cnc2c(c1)CCCN2C(=O)C(C)(C)C)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCCc2c1ncc(c2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H29BN2O3/c1-17(2,3)16(23)22-10-8-9-13-11-14(12-21-15(13)22)20-24-18(4,5)19(6,7)25-20/h11-12H,8-10H2,1-7H3
• InChIKey: LVERYMRCXQZLII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydro-1,8-naphthyridin-1-yl]propan-1-one
• IUPAC传统名: 2,2-dimethyl-1-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]propan-1-one
• 别名: 2,2-Dimethyl-1-(6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,8-naphthyridin-1(2H)-yl)propan-1-one; (8-Pivaloyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)boronic acid pinacol ester; 2,2-Dimethyl-1-(6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,8-naphthyridin-1(2H)-yl)propan-1-one

登记号

• CAS号: 1222533-83-6
• MDL号: MFCD16628242
• PubChem SID: 162056416
• PubChem CID: 49761605

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.616179
• LogD (pH = 7.4): 4.6162
• Log P: 4.6162
• 摩尔折射率: 93.4616 cm^3
• 极化性: 38.302097 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 2
• 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): C19H29BN2O3

详细说明

Sigma Aldrich - ADE000859

Other Notes
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