4-{3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl}morpholine

• ChemBase编号: 75488
• 分子式: C19H30BNO4
• 平均质量: 347.2568
• 单一同位素质量: 347.22678885
• SMILES: O1B(c2ccc(cc2)OCCCN2CCOCC2)OC(C1(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)OCCCN1CCOCC1
• InChI: InChI=1S/C19H30BNO4/c1-18(2)19(3,4)25-20(24-18)16-6-8-17(9-7-16)23-13-5-10-21-11-14-22-15-12-21/h6-9H,5,10-15H2,1-4H3
• InChIKey: CNKVMMVQJAQTCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl}morpholine
• IUPAC传统名: 4-{3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl}morpholine
• 别名: 4-{3-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl}morpholine; 4-(3-Morpholin-4-ylpropoxy)benzeneboronic acid, pinacol ester 98%

登记号

• MDL号: MFCD04440858
• PubChem SID: 162040406
• PubChem CID: 4649072

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8165368
• LogD (pH = 7.4): 3.1883173
• Log P: 3.3363
• 摩尔折射率: 94.1353 cm^3
• 极化性: 39.055393 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant