(2-methylquinolin-5-yl)boronic acid

• ChemBase ID: 306678
• Molecular Formular: C10H10BNO2
• Molecular Mass: 187.0029
• Monoisotopic Mass: 187.08045897
• SMILES: c12c(B(O)O)cccc1nc(cc2)C
• Canonical SMILES: Cc1ccc2c(n1)cccc2B(O)O
• InChI: InChI=1S/C10H10BNO2/c1-7-5-6-8-9(11(13)14)3-2-4-10(8)12-7/h2-6,13-14H,1H3
• InChIKey: AYBXNRMOAXIQMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylquinolin-5-yl)boronic acid
• IUPAC Traditional name: 2-methylquinolin-5-ylboronic acid
• Synonyms: (2-methylquinolin-5-yl)boronic acid

Database IDs

• CAS Number: 628692-16-0
• MDL Number: MFCD06738979

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8972248
• LogD (pH = 7.4): 1.8745894
• Log P: 1.8998
• Molar Refractivity: 49.1163 cm^3
• Polarizability: 21.94469 Å^3
• Polar Surface Area: 53.35 Å^2
• Acid pKa: 8.621725
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%