[6-(methoxycarbonyl)pyridin-3-yl]boronic acid

• ChemBase ID: 805369
• Molecular Formular: C7H8BNO4
• Molecular Mass: 180.95372
• Monoisotopic Mass: 181.05463814
• SMILES: B(O)(O)c1cnc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cn1)B(O)O
• InChI: InChI=1S/C7H8BNO4/c1-13-7(10)6-3-2-5(4-9-6)8(11)12/h2-4,11-12H,1H3
• InChIKey: OJRWQJNSMWIFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(methoxycarbonyl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 6-(methoxycarbonyl)pyridin-3-ylboronic acid
• Synonyms: 6-(METHOXYCARBONYL)PYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 1072945-86-8

CALCULATED PROPERTIES

• Acid pKa: 8.197587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27371922
• LogD (pH = 7.4): 0.21068653
• Log P: 0.2746
• Molar Refractivity: 40.0999 cm^3
• Polarizability: 17.134697 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%