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

• ChemBase ID: 291254
• Molecular Formular: C15H15BFNO5
• Molecular Mass: 319.0927032
• Monoisotopic Mass: 319.10273121
• SMILES: O=C(c1ccc(B(O)O)cc1F)NOCc1ccc(OC)cc1
• Canonical SMILES: COc1ccc(cc1)CONC(=O)c1ccc(cc1F)B(O)O
• InChI: InChI=1S/C15H15BFNO5/c1-22-12-5-2-10(3-6-12)9-23-18-15(19)13-7-4-11(16(20)21)8-14(13)17/h2-8,20-21H,9H2,1H3,(H,18,19)
• InChIKey: SZEGRCMHYGEWJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-4-{[(4-methoxyphenyl)methoxy]carbamoyl}phenyl)boronic acid
• IUPAC Traditional name: 3-fluoro-4-{[(4-methoxyphenyl)methoxy]carbamoyl}phenylboronic acid
• Synonyms: (3-Fluoro-4-(((4-methoxybenzyl)oxy)carbamoyl)phenyl)boronic acid

Database IDs

• CAS Number: 913835-49-1
• MDL Number: MFCD08235097
• PubChem SID: 180676785
• PubChem CID: 53405331

CALCULATED PROPERTIES

• Acid pKa: 8.348396
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4713953
• LogD (pH = 7.4): 2.426251
• Log P: 2.472
• Molar Refractivity: 77.221 cm^3
• Polarizability: 30.750307 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%