[3-fluoro-4-({[(4-methoxyphenyl)methoxy]carbonyl}amino)phenyl]boronic acid

• ChemBase ID: 98112
• Molecular Formular: C15H15BFNO5
• Molecular Mass: 319.0927032
• Monoisotopic Mass: 319.10273121
• SMILES: B(c1cc(c(cc1)NC(=O)OCc1ccc(cc1)OC)F)(O)O
• Canonical SMILES: COc1ccc(cc1)COC(=O)Nc1ccc(cc1F)B(O)O
• InChI: InChI=1S/C15H15BFNO5/c1-22-12-5-2-10(3-6-12)9-23-15(19)18-14-7-4-11(16(20)21)8-13(14)17/h2-8,20-21H,9H2,1H3,(H,18,19)
• InChIKey: YZIUBQFQDFQINW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-({[(4-methoxyphenyl)methoxy]carbonyl}amino)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-4-({[(4-methoxyphenyl)methoxy]carbonyl}amino)phenylboronic acid
• Synonyms: 3-Fluoro-4-[(4-methoxybenzyloxy)carbonylamino]benzeneboronic acid 98%

Database IDs

• CAS Number: 913835-49-1
• MDL Number: MFCD08235097
• PubChem SID: 162084575
• PubChem CID: 44717598

CALCULATED PROPERTIES

• H Donor: 3
• LogD (pH = 5.5): 3.2536597
• LogD (pH = 7.4): 3.2277606
• Log P: 3.254
• Molar Refractivity: 78.3823 cm^3
• Polarizability: 30.94534 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.603284
• H Acceptors: 5

PROPERTIES

Physical Property

• Melting Point: 150-152°C

Safety Information

• Storage Warning: Irritant/Keep Cold