[6-(methylamino)pyridin-3-yl]boronic acid hydrochloride

• ChemBase ID: 797355
• Molecular Formular: C6H10BClN2O2
• Molecular Mass: 188.4198
• Monoisotopic Mass: 188.05238565
• SMILES: Cl.B(O)(O)c1cnc(cc1)NC
• Canonical SMILES: CNc1ccc(cn1)B(O)O.Cl
• InChI: InChI=1S/C6H9BN2O2.ClH/c1-8-6-3-2-5(4-9-6)7(10)11;/h2-4,10-11H,1H3,(H,8,9);1H
• InChIKey: CAUFSLATQZVWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(methylamino)pyridin-3-yl]boronic acid hydrochloride
• IUPAC Traditional name: 6-(methylamino)pyridin-3-ylboronic acid hydrochloride
• Synonyms: (6-(MethylaMino)pyridin-3-yl)boronic acid hydrochloride

Database IDs

• CAS Number: 265664-53-7

CALCULATED PROPERTIES

• Acid pKa: 8.744934
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.30257633
• LogD (pH = 7.4): 0.57525593
• Log P: 0.6004
• Molar Refractivity: 38.9539 cm^3
• Polarizability: 15.627765 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%