[2-(methoxycarbonyl)-1,3-benzoxazol-6-yl]boronic acid

• ChemBase ID: 800707
• Molecular Formular: C9H8BNO5
• Molecular Mass: 220.97452
• Monoisotopic Mass: 221.04955276
• SMILES: B(O)(O)c1ccc2c(oc(n2)C(=O)OC)c1
• Canonical SMILES: COC(=O)c1nc2c(o1)cc(cc2)B(O)O
• InChI: InChI=1S/C9H8BNO5/c1-15-9(12)8-11-6-3-2-5(10(13)14)4-7(6)16-8/h2-4,13-14H,1H3
• InChIKey: NUMQQDVHTHYUGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(methoxycarbonyl)-1,3-benzoxazol-6-yl]boronic acid
• IUPAC Traditional name: 2-(methoxycarbonyl)-1,3-benzoxazol-6-ylboronic acid
• Synonyms: 2-METHOXYCARBONYL-1,3-BENZOXAZOLE-6-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.552719
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6753176
• LogD (pH = 7.4): 1.6463277
• Log P: 1.0757
• Molar Refractivity: 48.7711 cm^3
• Polarizability: 21.519117 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%