(6-methylquinolin-5-yl)boronic acid

• ChemBase ID: 248901
• Molecular Formular: C10H10BNO2
• Molecular Mass: 187.0029
• Monoisotopic Mass: 187.08045897
• SMILES: c1(c2c(nccc2)ccc1C)B(O)O
• Canonical SMILES: OB(c1c(C)ccc2c1cccn2)O
• InChI: InChI=1S/C10H10BNO2/c1-7-4-5-9-8(3-2-6-12-9)10(7)11(13)14/h2-6,13-14H,1H3
• InChIKey: CNTWHKAWJCAEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methylquinolin-5-yl)boronic acid
• IUPAC Traditional name: 6-methylquinolin-5-ylboronic acid
• Synonyms: (6-methylquinolin-5-yl)boronic acid; (6-methyl-5-quinolinyl)boronic acid

Database IDs

• CAS Number: 1287753-42-7
• MDL Number: MFCD15204354
• PubChem SID: 164304811
• PubChem CID: 51072217

CALCULATED PROPERTIES

• Acid pKa: 8.622992
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1953576
• LogD (pH = 7.4): 2.1712809
• Log P: 2.1964
• Molar Refractivity: 49.566 cm^3
• Polarizability: 21.945158 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.981

Product Information

• Purity: 95%