[6-(tert-butoxy)pyridin-2-yl]boronic acid

• ChemBase ID: 804874
• Molecular Formular: C9H14BNO3
• Molecular Mass: 195.02336
• Monoisotopic Mass: 195.10667371
• SMILES: B(O)(O)c1nc(ccc1)OC(C)(C)C
• Canonical SMILES: OB(c1cccc(n1)OC(C)(C)C)O
• InChI: InChI=1S/C9H14BNO3/c1-9(2,3)14-8-6-4-5-7(11-8)10(12)13/h4-6,12-13H,1-3H3
• InChIKey: HJLLSKFZQODXFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(tert-butoxy)pyridin-2-yl]boronic acid
• IUPAC Traditional name: 6-(tert-butoxy)pyridin-2-ylboronic acid
• Synonyms: 6-(TERT-BUTOXY)PYRIDINE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.934138
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3046122
• LogD (pH = 7.4): 2.1953032
• Log P: 2.3062
• Molar Refractivity: 49.3424 cm^3
• Polarizability: 20.692766 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%