(4-chloro-6-formylpyridin-3-yl)boronic acid

• ChemBase ID: 815146
• Molecular Formular: C6H5BClNO3
• Molecular Mass: 185.3728
• Monoisotopic Mass: 185.00510111
• SMILES: B(O)(O)c1cnc(cc1Cl)C=O
• Canonical SMILES: O=Cc1ncc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C6H5BClNO3/c8-6-1-4(3-10)9-2-5(6)7(11)12/h1-3,11-12H
• InChIKey: WGNIXRNQBJFYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-6-formylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 4-chloro-6-formylpyridin-3-ylboronic acid
• Synonyms: 4-chloro-6-formylpyridin-3-ylboronic acid

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 7.94905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2776146
• LogD (pH = 7.4): 1.1715964
• Log P: 1.2792
• Molar Refractivity: 39.4502 cm^3
• Polarizability: 16.532705 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%