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

• ChemBase ID: 295127
• Molecular Formular: C19H30BNO3
• Molecular Mass: 331.2574
• Monoisotopic Mass: 331.23187423
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CCCN1CCOCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)CCCN1CCOCC1
• InChI: InChI=1S/C19H30BNO3/c1-18(2)19(3,4)24-20(23-18)17-9-7-16(8-10-17)6-5-11-21-12-14-22-15-13-21/h7-10H,5-6,11-15H2,1-4H3
• InChIKey: SCJOIYSLULEOAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 180680658
• PubChem CID: 3593015

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1894495
• LogD (pH = 7.4): 3.7902043
• Log P: 4.0927
• Molar Refractivity: 92.6863 cm^3
• Polarizability: 38.30985 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

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%