(2-formyl-6-methoxypyridin-4-yl)boronic acid

• ChemBase ID: 814806
• Molecular Formular: C7H8BNO4
• Molecular Mass: 180.95372
• Monoisotopic Mass: 181.05463814
• SMILES: B(O)(O)c1cc(nc(c1)OC)C=O
• Canonical SMILES: COc1nc(C=O)cc(c1)B(O)O
• InChI: InChI=1S/C7H8BNO4/c1-13-7-3-5(8(11)12)2-6(4-10)9-7/h2-4,11-12H,1H3
• InChIKey: YOOTYCOQBZFFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-formyl-6-methoxypyridin-4-yl)boronic acid
• IUPAC Traditional name: 2-formyl-6-methoxypyridin-4-ylboronic acid
• Synonyms: 2-formyl-6-methoxypyridin-4-ylboronic acid

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 8.358849
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2065024
• LogD (pH = 7.4): 1.1620317
• Log P: 1.2071
• Molar Refractivity: 41.4221 cm^3
• Polarizability: 17.13008 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%