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

• ChemBase ID: 804472
• Molecular Formular: C6H7BClNO3
• Molecular Mass: 187.38868
• Monoisotopic Mass: 187.02075117
• SMILES: B(O)(O)c1cc(ncc1OC)Cl
• Canonical SMILES: COc1cnc(cc1B(O)O)Cl
• InChI: InChI=1S/C6H7BClNO3/c1-12-5-3-9-6(8)2-4(5)7(10)11/h2-3,10-11H,1H3
• InChIKey: RIJYQJUSSTXMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-5-methoxypyridin-4-yl)boronic acid
• IUPAC Traditional name: 2-chloro-5-methoxypyridin-4-ylboronic acid
• Synonyms: 2-CHLORO-5-METHOXYPYRIDINE-4-BORONIC ACID

Database IDs

• CAS Number: 1072945-98-2

CALCULATED PROPERTIES

• Acid pKa: 8.131747
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.96289265
• LogD (pH = 7.4): 0.89035845
• Log P: 0.9639
• Molar Refractivity: 40.7759 cm^3
• Polarizability: 17.174967 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%