(5-ethylpyridin-3-yl)boronic acid

• ChemBase ID: 289796
• Molecular Formular: C7H10BNO2
• Molecular Mass: 150.9708
• Monoisotopic Mass: 151.08045897
• SMILES: CCc1cncc(B(O)O)c1
• Canonical SMILES: CCc1cncc(c1)B(O)O
• InChI: InChI=1S/C7H10BNO2/c1-2-6-3-7(8(10)11)5-9-4-6/h3-5,10-11H,2H2,1H3
• InChIKey: ZTBRRDJHPKCUIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-ethylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 5-ethylpyridin-3-ylboronic acid
• Synonyms: (5-Ethylpyridin-3-yl)boronic acid; 5-ethylpyridin-3-ylboronic acid

Database IDs

• CAS Number: 1001907-70-5
• MDL Number: MFCD12964566
• PubChem SID: 180675327
• PubChem CID: 59437569

CALCULATED PROPERTIES

• Acid pKa: 8.397674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1666906
• LogD (pH = 7.4): 1.1496171
• Log P: 1.1914
• Molar Refractivity: 38.0888 cm^3
• Polarizability: 16.241167 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%