(8-methylquinolin-5-yl)boronic acid

• ChemBase ID: 58750
• Molecular Formular: C10H10BNO2
• Molecular Mass: 187.0029
• Monoisotopic Mass: 187.08045897
• SMILES: n1cccc2c1c(ccc2B(O)O)C
• Canonical SMILES: OB(c1ccc(c2c1cccn2)C)O
• InChI: InChI=1S/C10H10BNO2/c1-7-4-5-9(11(13)14)8-3-2-6-12-10(7)8/h2-6,13-14H,1H3
• InChIKey: IFARJKOFXMGAPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8-methylquinolin-5-yl)boronic acid
• IUPAC Traditional name: 8-methylquinolin-5-ylboronic acid
• Synonyms: (8-Methylquinolin-5-yl)boronic acid; (8-methyl-5-quinolinyl)boronic acid; 8-METHYL-5-QUINOLINEBORONIC ACID

Database IDs

• CAS Number: 1025010-58-5
• MDL Number: MFCD05256435
• PubChem SID: 162063513
• PubChem CID: 4715077

CALCULATED PROPERTIES

• Acid pKa: 8.673722
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1955876
• LogD (pH = 7.4): 2.1739821
• Log P: 2.1964
• Molar Refractivity: 49.566 cm^3
• Polarizability: 21.946342 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%