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

• ChemBase ID: 65206
• Molecular Formular: C6H7BClNO3
• Molecular Mass: 187.38868
• Monoisotopic Mass: 187.02075117
• SMILES: c1c(nc(c(c1)B(O)O)OC)Cl
• Canonical SMILES: COc1nc(Cl)ccc1B(O)O
• InChI: InChI=1S/C6H7BClNO3/c1-12-6-4(7(10)11)2-3-5(8)9-6/h2-3,10-11H,1H3
• InChIKey: QMTFZVCHSRMZJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1072946-50-9
• MDL Number: MFCD11053817
• PubChem SID: 162030945
• PubChem CID: 46738928

CALCULATED PROPERTIES

• Acid pKa: 8.082832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6613728
• LogD (pH = 7.4): 1.5809579
• Log P: 1.6625
• Molar Refractivity: 41.0894 cm^3
• Polarizability: 17.189548 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97+%; 98%