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

• ChemBase ID: 814798
• Molecular Formular: C6H7BClNO3
• Molecular Mass: 187.38868
• Monoisotopic Mass: 187.02075117
• SMILES: B(O)(O)c1cc(nc(c1)OC)Cl
• Canonical SMILES: COc1cc(cc(n1)Cl)B(O)O
• InChI: InChI=1S/C6H7BClNO3/c1-12-6-3-4(7(10)11)2-5(8)9-6/h2-3,10-11H,1H3
• InChIKey: CWGVIXSBAQCACM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 8.37234
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6619209
• LogD (pH = 7.4): 1.6187434
• Log P: 1.6625
• Molar Refractivity: 41.0894 cm^3
• Polarizability: 17.18433 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%