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

• ChemBase ID: 798918
• Molecular Formular: C6H7BClNO3
• Molecular Mass: 187.38868
• Monoisotopic Mass: 187.02075117
• SMILES: B(O)(O)c1cnc(c(c1)Cl)OC
• Canonical SMILES: COc1ncc(cc1Cl)B(O)O
• InChI: InChI=1S/C6H7BClNO3/c1-12-6-5(8)2-4(3-9-6)7(10)11/h2-3,10-11H,1H3
• InChIKey: LOLPLMDQLOJSDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-6-methoxypyridin-3-yl)boronic acid
• IUPAC Traditional name: 5-chloro-6-methoxypyridin-3-ylboronic acid
• Synonyms: 5-chloro-6-methoxypyridin-3-ylboronic acid; 3-CHLORO-2-METHOXYPYRIDINE-5-BORONIC ACID

Database IDs

• CAS Number: 942438-89-3

CALCULATED PROPERTIES

• Acid pKa: 8.445828
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2913094
• LogD (pH = 7.4): 1.2545726
• Log P: 1.2918
• Molar Refractivity: 40.0281 cm^3
• Polarizability: 17.155119 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%