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

• ChemBase ID: 800454
• Molecular Formular: C8H7BN2O2
• Molecular Mass: 173.96438
• Monoisotopic Mass: 174.06005787
• SMILES: B(O)(O)c1cnc2cnccc2c1
• Canonical SMILES: OB(c1cnc2c(c1)ccnc2)O
• InChI: InChI=1S/C8H7BN2O2/c12-9(13)7-3-6-1-2-10-5-8(6)11-4-7/h1-5,12-13H
• InChIKey: PLPYSWDDTLCKBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 8.323565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41643336
• LogD (pH = 7.4): 0.36861998
• Log P: 0.4173
• Molar Refractivity: 42.3679 cm^3
• Polarizability: 19.257689 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%