(6-formyl-4-methoxypyridin-3-yl)boronic acid

• ChemBase ID: 815109
• Molecular Formular: C7H8BNO4
• Molecular Mass: 180.95372
• Monoisotopic Mass: 181.05463814
• SMILES: B(O)(O)c1cnc(cc1OC)C=O
• Canonical SMILES: COc1cc(C=O)ncc1B(O)O
• InChI: InChI=1S/C7H8BNO4/c1-13-7-2-5(4-10)9-3-6(7)8(11)12/h2-4,11-12H,1H3
• InChIKey: CTQYXXIUZWUMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-formyl-4-methoxypyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-formyl-4-methoxypyridin-3-ylboronic acid
• Synonyms: 6-formyl-4-methoxypyridin-3-ylboronic acid

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 7.957859
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49265423
• LogD (pH = 7.4): 0.402528
• Log P: 0.5085
• Molar Refractivity: 41.1086 cm^3
• Polarizability: 17.12594 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%