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

• ChemBase ID: 812949
• Molecular Formular: C6H7BClNO3
• Molecular Mass: 187.38868
• Monoisotopic Mass: 187.02075117
• SMILES: B(O)(O)c1c(ncc(c1)Cl)OC
• Canonical SMILES: COc1ncc(cc1B(O)O)Cl
• InChI: InChI=1S/C6H7BClNO3/c1-12-6-5(7(10)11)2-4(8)3-9-6/h2-3,10-11H,1H3
• InChIKey: BZJQXIUWWLFBJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 943153-22-8

CALCULATED PROPERTIES

• Acid pKa: 7.96209
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2903107
• LogD (pH = 7.4): 1.1870387
• Log P: 1.2918
• Molar Refractivity: 40.0281 cm^3
• Polarizability: 17.132544 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%