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

• ChemBase ID: 88941
• Molecular Formular: C19H31BClNO3
• Molecular Mass: 367.71834
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl}morpholine hydrochloride
• IUPAC Traditional name: 4-{3-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl}morpholine hydrochloride
• Synonyms: 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%

Database IDs

• PubChem SID: 162104664
• PubChem CID: 44119445

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1854594
• LogD (pH = 7.4): 3.7881482
• Log P: 4.0927
• Molar Refractivity: 92.6863 cm^3
• Polarizability: 38.309597 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold