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

• ChemBase ID: 815419
• Molecular Formular: C6H7BClNO3
• Molecular Mass: 187.38868
• Monoisotopic Mass: 187.02075117
• SMILES: B(O)(O)c1c(ncc(c1)OC)Cl
• Canonical SMILES: COc1cnc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C6H7BClNO3/c1-12-4-2-5(7(10)11)6(8)9-3-4/h2-3,10-11H,1H3
• InChIKey: ZTPMWCGARULXJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-5-methoxypyridin-3-yl)boronic acid
• IUPAC Traditional name: 2-chloro-5-methoxypyridin-3-ylboronic acid
• Synonyms: 2-chloro-5-methoxypyridin-3-ylboronic acid

Database IDs

• CAS Number: 1072946-26-9

CALCULATED PROPERTIES

• Acid pKa: 7.974048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9624518
• LogD (pH = 7.4): 0.86167496
• Log P: 0.9639
• Molar Refractivity: 40.7759 cm^3
• Polarizability: 17.181879 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%