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

• ChemBase ID: 813340
• Molecular Formular: C6H7BClNO2
• Molecular Mass: 171.38928
• Monoisotopic Mass: 171.02583655
• SMILES: B(O)(O)c1c(nc(cc1)C)Cl
• Canonical SMILES: OB(c1ccc(nc1Cl)C)O
• InChI: InChI=1S/C6H7BClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3,10-11H,1H3
• InChIKey: ANQOEORPINPUEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-6-methylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 2-chloro-6-methylpyridin-3-ylboronic acid
• Synonyms: 2-CHLORO-6-METHYLPYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 536693-95-5

CALCULATED PROPERTIES

• Acid pKa: 8.204539
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3863342
• LogD (pH = 7.4): 1.3242284
• Log P: 1.3872
• Molar Refractivity: 38.9042 cm^3
• Polarizability: 16.38371 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%