(6-amino-4-methylpyridin-3-yl)boronic acid

• ChemBase ID: 815080
• Molecular Formular: C6H9BN2O2
• Molecular Mass: 151.95886
• Monoisotopic Mass: 152.07570794
• SMILES: B(O)(O)c1cnc(cc1C)N
• Canonical SMILES: OB(c1cnc(cc1C)N)O
• InChI: InChI=1S/C6H9BN2O2/c1-4-2-6(8)9-3-5(4)7(10)11/h2-3,10-11H,1H3,(H2,8,9)
• InChIKey: MRUZVAKJOLQSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 8.832494
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.38093367
• LogD (pH = 7.4): 0.6193356
• Log P: 0.7105
• Molar Refractivity: 38.5017 cm^3
• Polarizability: 15.552741 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%