(2-methyl-1,3-benzoxazol-5-yl)boronic acid

• ChemBase ID: 800705
• Molecular Formular: C8H8BNO3
• Molecular Mass: 176.96502
• Monoisotopic Mass: 177.05972352
• SMILES: B(O)(O)c1cc2c(oc(n2)C)cc1
• Canonical SMILES: Cc1oc2c(n1)cc(cc2)B(O)O
• InChI: InChI=1S/C8H8BNO3/c1-5-10-7-4-6(9(11)12)2-3-8(7)13-5/h2-4,11-12H,1H3
• InChIKey: YFPFSHFWNVZLJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-1,3-benzoxazol-5-yl)boronic acid
• IUPAC Traditional name: 2-methyl-1,3-benzoxazol-5-ylboronic acid
• Synonyms: 2-METHYL-1,3-BENZOXAZOLE-5-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.578315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2992386
• LogD (pH = 7.4): 1.2718564
• Log P: 1.2996
• Molar Refractivity: 41.7093 cm^3
• Polarizability: 18.795383 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%