(8-chloro-1,7-naphthyridin-3-yl)boronic acid

• ChemBase ID: 800453
• Molecular Formular: C8H6BClN2O2
• Molecular Mass: 208.40944
• Monoisotopic Mass: 208.02108552
• SMILES: B(O)(O)c1cnc2c(nccc2c1)Cl
• Canonical SMILES: OB(c1cnc2c(c1)ccnc2Cl)O
• InChI: InChI=1S/C8H6BClN2O2/c10-8-7-5(1-2-11-8)3-6(4-12-7)9(13)14/h1-4,13-14H
• InChIKey: RIXXLFSRPSIMRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8-chloro-1,7-naphthyridin-3-yl)boronic acid
• IUPAC Traditional name: 8-chloro-1,7-naphthyridin-3-ylboronic acid
• Synonyms: 8-CHLORO-1,7-NAPHTHYRIDINE-3-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.319563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3053387
• LogD (pH = 7.4): 1.2568966
• Log P: 1.306
• Molar Refractivity: 48.234 cm^3
• Polarizability: 21.21279 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%