(2,3-dimethoxypyridin-4-yl)boronic acid

• ChemBase ID: 803380
• Molecular Formular: C7H10BNO4
• Molecular Mass: 182.9696
• Monoisotopic Mass: 183.07028821
• SMILES: B(O)(O)c1c(c(ncc1)OC)OC
• Canonical SMILES: COc1c(OC)nccc1B(O)O
• InChI: InChI=1S/C7H10BNO4/c1-12-6-5(8(10)11)3-4-9-7(6)13-2/h3-4,10-11H,1-2H3
• InChIKey: OTOWSMDVBDBKAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dimethoxypyridin-4-yl)boronic acid
• IUPAC Traditional name: 2,3-dimethoxypyridin-4-ylboronic acid
• Synonyms: 2,3-DIMETHOXYPYRIDINE-4-BORONIC ACID

Database IDs

• CAS Number: 1031438-93-3

CALCULATED PROPERTIES

• Acid pKa: 8.143802
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5201147
• LogD (pH = 7.4): 0.44941512
• Log P: 0.5211
• Molar Refractivity: 41.6865 cm^3
• Polarizability: 17.73842 Å^3
• Polar Surface Area: 71.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%