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

• ChemBase ID: 295115
• Molecular Formular: C18H28BNO3
• Molecular Mass: 317.23082
• Monoisotopic Mass: 317.21622416
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)CCN1CCOCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)CCN1CCOCC1
• InChI: InChI=1S/C18H28BNO3/c1-17(2)18(3,4)23-19(22-17)16-7-5-6-15(14-16)8-9-20-10-12-21-13-11-20/h5-7,14H,8-13H2,1-4H3
• InChIKey: UCGBEMSMXAGTSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}morpholine
• IUPAC Traditional name: 4-{2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}morpholine
• Synonyms: 4-(2-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl)morpholine; 3-[2-(4-Morpholinyl)ethyl]benzeneboronic acid pinacol ester; 4-[2-[3-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PHENYL]-ETHYL]-MORPHOLINE

Database IDs

• PubChem SID: 180680646
• PubChem CID: 5234063

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2306745
• LogD (pH = 7.4): 3.5638824
• Log P: 3.6964
• Molar Refractivity: 88.0853 cm^3
• Polarizability: 36.464863 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 98%