(quinolin-6-yl)boronic acid hydrate

• ChemBase ID: 310319
• Molecular Formular: C9H10BNO3
• Molecular Mass: 190.9916
• Monoisotopic Mass: 191.07537359
• SMILES: B(c1cc2c(nccc2)cc1)(O)O.O
• Canonical SMILES: OB(c1ccc2c(c1)cccn2)O.O
• InChI: InChI=1S/C9H8BNO2.H2O/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9;/h1-6,12-13H;1H2
• InChIKey: GKLOBMSWRCIASZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (quinolin-6-yl)boronic acid hydrate
• IUPAC Traditional name: quinolin-6-ylboronic acid hydrate
• Synonyms: 6-quinolinylboronic acid hydrate

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7186092
• LogD (pH = 7.4): 1.7114555
• Log P: 1.7292
• Molar Refractivity: 44.5248 cm^3
• Polarizability: 20.177109 Å^3
• Polar Surface Area: 53.35 Å^2