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

• ChemBase ID: 815418
• Molecular Formular: C6H7BClNO3
• Molecular Mass: 187.38868
• Monoisotopic Mass: 187.02075117
• SMILES: B(O)(O)c1cnc(cc1OC)Cl
• Canonical SMILES: COc1cc(Cl)ncc1B(O)O
• InChI: InChI=1S/C6H7BClNO3/c1-12-5-2-6(8)9-3-4(5)7(10)11/h2-3,10-11H,1H3
• InChIKey: XZYKMRJYFUEGON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1072946-20-3

CALCULATED PROPERTIES

• Acid pKa: 8.080905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.96270496
• LogD (pH = 7.4): 0.8820261
• Log P: 0.9639
• Molar Refractivity: 40.7759 cm^3
• Polarizability: 17.184319 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%