[5-(dimethylamino)pyridin-3-yl]boronic acid

• ChemBase ID: 797691
• Molecular Formular: C7H11BN2O2
• Molecular Mass: 165.98544
• Monoisotopic Mass: 166.091358
• SMILES: B(O)(O)c1cncc(c1)N(C)C
• Canonical SMILES: OB(c1cncc(c1)N(C)C)O
• InChI: InChI=1S/C7H11BN2O2/c1-10(2)7-3-6(8(11)12)4-9-5-7/h3-5,11-12H,1-2H3
• InChIKey: XONOLKVBZTVRBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(dimethylamino)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 5-(dimethylamino)pyridin-3-ylboronic acid
• Synonyms: (5-(DiMethylaMino)pyridin-3-yl)boronic acid

Database IDs

• CAS Number: 1018680-09-5

CALCULATED PROPERTIES

• Acid pKa: 8.4061575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5682023
• LogD (pH = 7.4): 0.55129343
• Log P: 0.5923
• Molar Refractivity: 42.8752 cm^3
• Polarizability: 17.464426 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%