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

• ChemBase ID: 301323
• Molecular Formular: C18H27BFNO4
• Molecular Mass: 351.2206832
• Monoisotopic Mass: 351.20171697
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1F)OCCN1CCOCC1
• Canonical SMILES: Fc1cc(OCCN2CCOCC2)ccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H27BFNO4/c1-17(2)18(3,4)25-19(24-17)15-6-5-14(13-16(15)20)23-12-9-21-7-10-22-11-8-21/h5-6,13H,7-12H2,1-4H3
• InChIKey: XMZJWQLMKORRSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}morpholine
• IUPAC Traditional name: 4-{2-[3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}morpholine
• Synonyms: 2-Fluoro-4-[2-(4-morpholinyl)ethyloxy]benzeneboronic acid pinacol ester

Database IDs

• CAS Number: 897017-00-4
• MDL Number: MFCD22419267

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.508445
• LogD (pH = 7.4): 3.3858418
• Log P: 3.4237
• Molar Refractivity: 89.4863 cm^3
• Polarizability: 36.890263 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%