(3-chloro-5-methoxypyridin-4-yl)boronic acid

• ChemBase ID: 803381
• Molecular Formular: C6H7BClNO3
• Molecular Mass: 187.38868
• Monoisotopic Mass: 187.02075117
• SMILES: B(O)(O)c1c(cncc1OC)Cl
• Canonical SMILES: COc1cncc(c1B(O)O)Cl
• InChI: InChI=1S/C6H7BClNO3/c1-12-5-3-9-2-4(8)6(5)7(10)11/h2-3,10-11H,1H3
• InChIKey: XRAOWJGHCKTCHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-5-methoxypyridin-4-yl)boronic acid
• IUPAC Traditional name: 3-chloro-5-methoxypyridin-4-ylboronic acid
• Synonyms: 3-CHLORO-5-METHOXYPYRIDINE-4-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.9215345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5915569
• LogD (pH = 7.4): 0.47939256
• Log P: 0.5932
• Molar Refractivity: 39.7146 cm^3
• Polarizability: 17.147642 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%