[2-fluoro-3-({[4-(hydroxymethyl)phenyl]methyl}carbamoyl)phenyl]boronic acid

• ChemBase ID: 299229
• Molecular Formular: C15H15BFNO4
• Molecular Mass: 303.0933032
• Monoisotopic Mass: 303.10781659
• SMILES: B(c1cccc(c1F)C(=O)NCc1ccc(cc1)CO)(O)O
• Canonical SMILES: OCc1ccc(cc1)CNC(=O)c1cccc(c1F)B(O)O
• InChI: InChI=1S/C15H15BFNO4/c17-14-12(2-1-3-13(14)16(21)22)15(20)18-8-10-4-6-11(9-19)7-5-10/h1-7,19,21-22H,8-9H2,(H,18,20)
• InChIKey: BXBDZLFRJHCMDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-3-({[4-(hydroxymethyl)phenyl]methyl}carbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 2-fluoro-3-({[4-(hydroxymethyl)phenyl]methyl}carbamoyl)phenylboronic acid
• Synonyms: 2-Fluoro-3-(4-methoxybenzylcarbamoyl)benzeneboronic acid

Database IDs

• MDL Number: MFCD22682845
• PubChem SID: 180684760
• PubChem CID: 73996213

CALCULATED PROPERTIES

• Acid pKa: 8.077934
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.61706
• LogD (pH = 7.4): 1.5358174
• Log P: 1.6182
• Molar Refractivity: 76.2235 cm^3
• Polarizability: 29.961369 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%