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

• ChemBase ID: 290453
• Molecular Formular: C6H7BClNO3
• Molecular Mass: 187.38868
• Monoisotopic Mass: 187.02075117
• SMILES: COc1ccc(B(O)O)c(Cl)n1
• Canonical SMILES: COc1ccc(c(n1)Cl)B(O)O
• InChI: InChI=1S/C6H7BClNO3/c1-12-5-3-2-4(7(10)11)6(8)9-5/h2-3,10-11H,1H3
• InChIKey: NAVPHGRFAKSAOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-6-methoxypyridin-3-yl)boronic acid
• IUPAC Traditional name: 2-chloro-6-methoxypyridin-3-ylboronic acid
• Synonyms: (2-Chloro-6-methoxypyridin-3-yl)boronic acid; 2-chloro-6-methoxypyridin-3-ylboronic acid

Database IDs

• CAS Number: 1072946-25-8
• PubChem SID: 180675984
• PubChem CID: 46738937

CALCULATED PROPERTIES

• Acid pKa: 8.225647
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6616883
• LogD (pH = 7.4): 1.602321
• Log P: 1.6625
• Molar Refractivity: 41.0894 cm^3
• Polarizability: 17.191877 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%