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

• ChemBase ID: 811896
• Molecular Formular: C19H30BNO3
• Molecular Mass: 331.2574
• Monoisotopic Mass: 331.23187423
• SMILES: C1COCCN1CCCc1cc(ccc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)CCCN1CCOCC1
• InChI: InChI=1S/C19H30BNO3/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
• InChIKey: KJIXFHVJYASQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

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

Product Information

• Purity: 98%