(2-methyl-1,3-benzoxazol-6-yl)boronic acid

• ChemBase ID: 802026
• Molecular Formular: C8H8BNO3
• Molecular Mass: 176.96502
• Monoisotopic Mass: 177.05972352
• SMILES: B(O)(O)c1ccc2c(oc(n2)C)c1
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)B(O)O
• InChI: InChI=1S/C8H8BNO3/c1-5-10-7-3-2-6(9(11)12)4-8(7)13-5/h2-4,11-12H,1H3
• InChIKey: MFPJERIVTFQLEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-1,3-benzoxazol-6-yl)boronic acid
• IUPAC Traditional name: 2-methyl-1,3-benzoxazol-6-ylboronic acid
• Synonyms: (2-METHYL-1,3-BENZOXAZOL-6-YL)BORONIC ACID

Database IDs

• CAS Number: 866332-15-2

CALCULATED PROPERTIES

• Acid pKa: 8.558605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2992184
• LogD (pH = 7.4): 1.2706103
• Log P: 1.2996
• Molar Refractivity: 41.7093 cm^3
• Polarizability: 18.795225 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%