4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]morpholine

• ChemBase编号: 290778
• 分子式: C16H23BN2O4
• 平均质量: 318.17582
• 单一同位素质量: 318.17508763
• SMILES: O=C(N1CCOCC1)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1
• Canonical SMILES: O=C(c1cncc(c1)B1OC(C(O1)(C)C)(C)C)N1CCOCC1
• InChI: InChI=1S/C16H23BN2O4/c1-15(2)16(3,4)23-17(22-15)13-9-12(10-18-11-13)14(20)19-5-7-21-8-6-19/h9-11H,5-8H2,1-4H3
• InChIKey: IEAOXNVWSKRLFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]morpholine
• 别名: Morpholino(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)methanone; 5-(MORPHOLINE-4-CARBONYL)PYRIDINE-3-BORONIC ACID PINACOL ESTER

登记号

• CAS号: 1073371-92-2
• PubChem SID: 180676309
• PubChem CID: 16414229

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3897116
• LogD (pH = 7.4): 1.3899964
• Log P: 1.39
• 摩尔折射率: 81.5025 cm^3
• 极化性: 33.289265 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 98%