(6-tert-butylpyridin-2-yl)boronic acid

• ChemBase ID: 804869
• Molecular Formular: C9H14BNO2
• Molecular Mass: 179.02396
• Monoisotopic Mass: 179.11175909
• SMILES: B(O)(O)c1nc(ccc1)C(C)(C)C
• Canonical SMILES: OB(c1cccc(n1)C(C)(C)C)O
• InChI: InChI=1S/C9H14BNO2/c1-9(2,3)7-5-4-6-8(11-7)10(12)13/h4-6,12-13H,1-3H3
• InChIKey: JNMCMDWFHWYATM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-tert-butylpyridin-2-yl)boronic acid
• IUPAC Traditional name: 6-tert-butylpyridin-2-ylboronic acid
• Synonyms: 6-(TERT-BUTYL)PYRIDINE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.029892
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0512516
• LogD (pH = 7.4): 2.9617093
• Log P: 3.0528
• Molar Refractivity: 47.054 cm^3
• Polarizability: 19.926682 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%