(2-methoxyquinolin-3-yl)boronic acid

• ChemBase ID: 75687
• Molecular Formular: C10H10BNO3
• Molecular Mass: 203.0023
• Monoisotopic Mass: 203.07537359
• SMILES: n1c(c(cc2ccccc12)B(O)O)OC
• Canonical SMILES: COc1nc2ccccc2cc1B(O)O
• InChI: InChI=1S/C10H10BNO3/c1-15-10-8(11(13)14)6-7-4-2-3-5-9(7)12-10/h2-6,13-14H,1H3
• InChIKey: WLOYLJRUEIVOJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxyquinolin-3-yl)boronic acid
• IUPAC Traditional name: 2-methoxyquinolin-3-ylboronic acid
• Synonyms: (2-methoxy-3-quinolinyl)boronic acid; 3-Borono-2-methoxyquinoline; 2-Methoxyquinoline-3-boronic acid

Database IDs

• CAS Number: 886853-93-6
• MDL Number: MFCD09800894
• PubChem SID: 162040605
• PubChem CID: 16106577

CALCULATED PROPERTIES

• Acid pKa: 8.131652
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1740499
• LogD (pH = 7.4): 2.101538
• Log P: 2.1751
• Molar Refractivity: 51.3015 cm^3
• Polarizability: 22.676018 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon/Keep Cold