[4-(5-{4-[(methylamino)methyl]phenyl}-1,3-oxazol-2-yl)phenyl]boronic acid

• ChemBase ID: 298205
• Molecular Formular: C17H17BN2O3
• Molecular Mass: 308.13948
• Monoisotopic Mass: 308.13322281
• SMILES: B(c1ccc(cc1)c1ncc(o1)c1ccc(cc1)CNC)(O)O
• Canonical SMILES: CNCc1ccc(cc1)c1cnc(o1)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C17H17BN2O3/c1-19-10-12-2-4-13(5-3-12)16-11-20-17(23-16)14-6-8-15(9-7-14)18(21)22/h2-9,11,19,21-22H,10H2,1H3
• InChIKey: ANBXPFBYSWPNBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(5-{4-[(methylamino)methyl]phenyl}-1,3-oxazol-2-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-(5-{4-[(methylamino)methyl]phenyl}-1,3-oxazol-2-yl)phenylboronic acid
• Synonyms: 5-(4-Dimethylaminophenyl)-2-(4-boronophenyl)oxazole; 4-[5-(4-Dimethylaminophenyl)-2-oxazolyl]benzeneboronic acid; 4-[5-(4-二甲基氨苯基)-2-恶唑基]苯硼酸

Database IDs

• CAS Number: 380499-66-1
• MDL Number: MFCD08689479
• PubChem SID: 180683736
• PubChem CID: 73995393

CALCULATED PROPERTIES

• Acid pKa: 8.516044
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.73313063
• LogD (pH = 7.4): 0.6789974
• Log P: 1.6104109
• Molar Refractivity: 94.6762 cm^3
• Polarizability: 35.99244 Å^3
• Polar Surface Area: 78.52 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-P501A

Product Information

• Purity: 97%