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

• ChemBase ID: 87652
• Molecular Formular: C17H17BN2O3
• Molecular Mass: 308.13948
• Monoisotopic Mass: 308.13322281
• SMILES: o1c(ncc1c1ccc(cc1)N(C)C)c1ccc(cc1)B(O)O
• Canonical SMILES: CN(c1ccc(cc1)c1cnc(o1)c1ccc(cc1)B(O)O)C
• InChI: InChI=1S/C17H17BN2O3/c1-20(2)15-9-5-12(6-10-15)16-11-19-17(23-16)13-3-7-14(8-4-13)18(21)22/h3-11,21-22H,1-2H3
• InChIKey: VONPEMBRCXBCNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl}phenyl)boronic acid
• IUPAC Traditional name: 4-{5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl}phenylboronic acid
• Synonyms: 4-[5-(4-Dimethylaminophenyl)oxazol-2-yl]benzeneboronic acid 97%

Database IDs

• CAS Number: 380499-66-1
• MDL Number: MFCD08689479
• PubChem SID: 162074692
• PubChem CID: 10335403

CALCULATED PROPERTIES

• Acid pKa: 8.563959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4207516
• LogD (pH = 7.4): 3.4030173
• Log P: 3.4318
• Molar Refractivity: 95.8568 cm^3
• Polarizability: 35.59145 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold