(7-fluoro-2-methylquinolin-8-yl)boronic acid

• ChemBase ID: 290349
• Molecular Formular: C10H9BFNO2
• Molecular Mass: 204.9933632
• Monoisotopic Mass: 205.07103715
• SMILES: Cc1nc2c(B(O)O)c(F)ccc2cc1
• Canonical SMILES: Cc1ccc2c(n1)c(B(O)O)c(cc2)F
• InChI: InChI=1S/C10H9BFNO2/c1-6-2-3-7-4-5-8(12)9(11(14)15)10(7)13-6/h2-5,14-15H,1H3
• InChIKey: JJUDZBZHUSMGRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-fluoro-2-methylquinolin-8-yl)boronic acid
• IUPAC Traditional name: 7-fluoro-2-methylquinolin-8-ylboronic acid
• Synonyms: (7-Fluoro-2-methylquinolin-8-yl)boronic acid

Database IDs

• CAS Number: 1072945-61-9
• PubChem SID: 180675880
• PubChem CID: 46738920

CALCULATED PROPERTIES

• Acid pKa: 7.777337
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0272877
• LogD (pH = 7.4): 1.8873458
• Log P: 2.0393
• Molar Refractivity: 49.3327 cm^3
• Polarizability: 21.563667 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%