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

• ChemBase ID: 813772
• Molecular Formular: C8H7BN2O2
• Molecular Mass: 173.96438
• Monoisotopic Mass: 174.06005787
• SMILES: B(O)(O)c1cnc2ncccc2c1
• Canonical SMILES: OB(c1cnc2c(c1)cccn2)O
• InChI: InChI=1S/C8H7BN2O2/c12-9(13)7-4-6-2-1-3-10-8(6)11-5-7/h1-5,12-13H
• InChIKey: BMNLUYBSMOPTMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,8-naphthyridin-3-yl)boronic acid
• IUPAC Traditional name: 1,8-naphthyridin-3-ylboronic acid
• Synonyms: 1,8-naphthyridin-3-ylboronic acid

Database IDs

• CAS Number: 1229042-02-7

CALCULATED PROPERTIES

• Acid pKa: 8.293153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8829027
• LogD (pH = 7.4): 0.83159477
• Log P: 0.8836
• Molar Refractivity: 43.9407 cm^3
• Polarizability: 18.582525 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%