[5-(methoxycarbonyl)pyridin-2-yl]boronic acid

• ChemBase ID: 806348
• Molecular Formular: C7H8BNO4
• Molecular Mass: 180.95372
• Monoisotopic Mass: 181.05463814
• SMILES: B(O)(O)c1ncc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(nc1)B(O)O
• InChI: InChI=1S/C7H8BNO4/c1-13-7(10)5-2-3-6(8(11)12)9-4-5/h2-4,11-12H,1H3
• InChIKey: QGIWASZBVWWROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(methoxycarbonyl)pyridin-2-yl]boronic acid
• IUPAC Traditional name: 5-(methoxycarbonyl)pyridin-2-ylboronic acid
• Synonyms: 5-(METHOXYCARBONYL)PYRIDINE-2-BORONIC ACID

Database IDs

• CAS Number: 1174501-32-6

CALCULATED PROPERTIES

• Acid pKa: 7.8149405
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1720109
• LogD (pH = 7.4): 1.0332773
• Log P: 1.1741
• Molar Refractivity: 40.7854 cm^3
• Polarizability: 17.133165 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%