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

• ChemBase ID: 814803
• Molecular Formular: C7H8BNO4
• Molecular Mass: 180.95372
• Monoisotopic Mass: 181.05463814
• SMILES: B(O)(O)c1nc(cc(c1)C=O)OC
• Canonical SMILES: O=Cc1cc(OC)nc(c1)B(O)O
• InChI: InChI=1S/C7H8BNO4/c1-13-7-3-5(4-10)2-6(9-7)8(11)12/h2-4,11-12H,1H3
• InChIKey: DKCBLGJZCVPCNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 7.826709
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.145869
• LogD (pH = 7.4): 1.010332
• Log P: 1.1479
• Molar Refractivity: 42.1208 cm^3
• Polarizability: 17.129105 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%