(2-ethylpyridin-4-yl)boronic acid

• ChemBase ID: 807234
• Molecular Formular: C7H10BNO2
• Molecular Mass: 150.9708
• Monoisotopic Mass: 151.08045897
• SMILES: B(O)(O)c1cc(ncc1)CC
• Canonical SMILES: CCc1nccc(c1)B(O)O
• InChI: InChI=1S/C7H10BNO2/c1-2-7-5-6(8(10)11)3-4-9-7/h3-5,10-11H,2H2,1H3
• InChIKey: CBMFWKBCFLYDDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethylpyridin-4-yl)boronic acid
• IUPAC Traditional name: 2-ethylpyridin-4-ylboronic acid
• Synonyms: 2-ETHYLPYRIDINE-4-BORONIC ACID

Database IDs

• CAS Number: 1189545-99-0

CALCULATED PROPERTIES

• Acid pKa: 8.582235
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1245047
• LogD (pH = 7.4): 1.0991738
• Log P: 1.1267
• Molar Refractivity: 37.665 cm^3
• Polarizability: 16.242083 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%