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

• ChemBase ID: 298325
• Molecular Formular: C15H15BFNO5
• Molecular Mass: 319.0927032
• Monoisotopic Mass: 319.10273121
• SMILES: B(c1ccc(c(c1)F)C(=O)NOCc1ccc(cc1)CO)(O)O
• Canonical SMILES: OCc1ccc(cc1)CONC(=O)c1ccc(cc1F)B(O)O
• InChI: InChI=1S/C15H15BFNO5/c17-14-7-12(16(21)22)5-6-13(14)15(20)18-23-9-11-3-1-10(8-19)2-4-11/h1-7,19,21-22H,8-9H2,(H,18,20)
• InChIKey: NCNIJRPAVMEIQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-({[4-(hydroxymethyl)phenyl]methoxy}carbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-4-({[4-(hydroxymethyl)phenyl]methoxy}carbamoyl)phenylboronic acid
• Synonyms: 3-Fluoro-4-(4-methoxybenzyloxyaminocarbonyl)phenylboronic acid; 3-Fluoro-4-(4-methoxybenzyloxycarbamoyl)benzeneboronic acid; 3-氟-4-(4-甲氧基苄氧基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 913835-49-1
• MDL Number: MFCD08235097
• PubChem SID: 180683856
• PubChem CID: 73995491

CALCULATED PROPERTIES

• Acid pKa: 8.348396
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.8887954
• LogD (pH = 7.4): 1.8436509
• Log P: 1.8894
• Molar Refractivity: 77.5737 cm^3
• Polarizability: 30.691284 Å^3
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°C

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-P501A

Product Information

• Purity: 98%