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

• ChemBase编号: 88941
• 分子式: C19H31BClNO3
• 平均质量: 367.71834
• 单一同位素质量: 367.20855194
• SMILES: O1C(C(OB1c1cccc(c1)CCCN1CCOCC1)(C)C)(C)C.Cl
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)CCCN1CCOCC1.Cl
• InChI: InChI=1S/C19H30BNO3.ClH/c1-18(2)19(3,4)24-20(23-18)17-9-5-7-16(15-17)8-6-10-21-11-13-22-14-12-21;/h5,7,9,15H,6,8,10-14H2,1-4H3;1H
• InChIKey: WRGYYSFBZXNKLL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162104664
• PubChem CID: 44119445

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1854594
• LogD (pH = 7.4): 3.7881482
• Log P: 4.0927
• 摩尔折射率: 92.6863 cm^3
• 极化性: 38.309597 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant/Keep Cold