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

• ChemBase ID: 814797
• Molecular Formular: C6H7BClNO3
• Molecular Mass: 187.38868
• Monoisotopic Mass: 187.02075117
• SMILES: B(O)(O)c1nc(cc(c1)Cl)OC
• Canonical SMILES: COc1cc(Cl)cc(n1)B(O)O
• InChI: InChI=1S/C6H7BClNO3/c1-12-6-3-4(8)2-5(9-6)7(10)11/h2-3,10-11H,1H3
• InChIKey: WVSQJYPTDUBTRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 7.8439174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9884477
• LogD (pH = 7.4): 1.8574431
• Log P: 1.9904
• Molar Refractivity: 40.3416 cm^3
• Polarizability: 17.13227 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%