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

• ChemBase ID: 291289
• Molecular Formular: C17H25BFNO3
• Molecular Mass: 321.1947032
• Monoisotopic Mass: 321.19115229
• SMILES: CC1(C)C(C)(C)OB(c2ccc(cc2F)CN2CCOCC2)O1
• Canonical SMILES: Fc1cc(ccc1B1OC(C(O1)(C)C)(C)C)CN1CCOCC1
• InChI: InChI=1S/C17H25BFNO3/c1-16(2)17(3,4)23-18(22-16)14-6-5-13(11-15(14)19)12-20-7-9-21-10-8-20/h5-6,11H,7-10,12H2,1-4H3
• InChIKey: DWJRSQOUYHDWKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine
• IUPAC Traditional name: 4-{[3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine
• Synonyms: 2-Fluoro-4-(4-morpholinylmethyl)phenylboronic acid pinacol ester; 2-Fluoro-4-(4-morpholinylmethyl)benzeneboronic acid pinacol ester; 4-(3-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)morpholine

Database IDs

• CAS Number: 897016-97-6
• MDL Number: MFCD18434461
• PubChem SID: 180676820
• PubChem CID: 53217312

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0672777
• LogD (pH = 7.4): 3.5718634
• Log P: 3.5842
• Molar Refractivity: 83.5467 cm^3
• Polarizability: 34.353065 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95+%; 96%