[3-fluoro-5-(morpholin-4-yl)phenyl]boronic acid

• ChemBase ID: 291290
• Molecular Formular: C10H13BFNO3
• Molecular Mass: 225.0245232
• Monoisotopic Mass: 225.0972519
• SMILES: Fc1cc(B(O)O)cc(N2CCOCC2)c1
• Canonical SMILES: Fc1cc(cc(c1)B(O)O)N1CCOCC1
• InChI: InChI=1S/C10H13BFNO3/c12-9-5-8(11(14)15)6-10(7-9)13-1-3-16-4-2-13/h5-7,14-15H,1-4H2
• InChIKey: LZZMZSFQBPERPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-5-(morpholin-4-yl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-5-(morpholin-4-yl)phenylboronic acid
• Synonyms: (3-Fluoro-5-morpholinophenyl)boronic acid

Database IDs

• CAS Number: 1217500-95-2
• MDL Number: MFCD12546541
• PubChem SID: 180676821
• PubChem CID: 46739627

CALCULATED PROPERTIES

• Acid pKa: 8.611055
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7007656
• LogD (pH = 7.4): 1.675313
• Log P: 1.7011
• Molar Refractivity: 54.323 cm^3
• Polarizability: 21.726608 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%