[5-fluoro-2-(morpholine-4-carbonyl)phenyl]boronic acid

• ChemBase ID: 291263
• Molecular Formular: C11H13BFNO4
• Molecular Mass: 253.0346232
• Monoisotopic Mass: 253.09216652
• SMILES: O=C(c1ccc(F)cc1B(O)O)N1CCOCC1
• Canonical SMILES: Fc1ccc(c(c1)B(O)O)C(=O)N1CCOCC1
• InChI: InChI=1S/C11H13BFNO4/c13-8-1-2-9(10(7-8)12(16)17)11(15)14-3-5-18-6-4-14/h1-2,7,16-17H,3-6H2
• InChIKey: XSMRDMHBUWMLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-fluoro-2-(morpholine-4-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 5-fluoro-2-(morpholine-4-carbonyl)phenylboronic acid
• Synonyms: (5-Fluoro-2-(morpholine-4-carbonyl)phenyl)boronic acid

Database IDs

• CAS Number: 1217501-26-2
• MDL Number: MFCD12913944
• PubChem SID: 180676794
• PubChem CID: 46739805

CALCULATED PROPERTIES

• Acid pKa: 8.151366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5798371
• LogD (pH = 7.4): 0.51025456
• Log P: 0.5808
• Molar Refractivity: 58.7662 cm^3
• Polarizability: 23.485138 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%