(3-aminopyridin-4-yl)boronic acid

• ChemBase ID: 815039
• Molecular Formular: C5H7BN2O2
• Molecular Mass: 137.93228
• Monoisotopic Mass: 138.06005787
• SMILES: B(O)(O)c1c(cncc1)N
• Canonical SMILES: OB(c1ccncc1N)O
• InChI: InChI=1S/C5H7BN2O2/c7-5-3-8-2-1-4(5)6(9)10/h1-3,9-10H,7H2
• InChIKey: VSJVMVCWCYSIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopyridin-4-yl)boronic acid
• IUPAC Traditional name: 3-aminopyridin-4-ylboronic acid
• Synonyms: 3-aminopyridin-4-ylboronic acid

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 8.640062
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.4568391
• LogD (pH = 7.4): -0.47948325
• Log P: -0.4553
• Molar Refractivity: 33.147 cm^3
• Polarizability: 13.79699 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%