benzyl 8-hydroxyquinoline-2-carboxylate

• ChemBase ID: 292993
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: Oc1cccc2c1nc(cc2)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(O)ccc2)OCc1ccccc1
• InChI: InChI=1S/C17H13NO3/c19-15-8-4-7-13-9-10-14(18-16(13)15)17(20)21-11-12-5-2-1-3-6-12/h1-10,19H,11H2
• InChIKey: YBHCSDOVWXWTPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 8-hydroxyquinoline-2-carboxylate
• IUPAC Traditional name: benzyl 8-hydroxyquinoline-2-carboxylate
• Synonyms: Benzyl 8-hydroxyquinoline-2-carboxylate

Database IDs

• CAS Number: 1072830-83-1
• PubChem SID: 180678524
• PubChem CID: 67282996

CALCULATED PROPERTIES

• Acid pKa: 9.156424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.740919
• LogD (pH = 7.4): 3.7336452
• Log P: 3.7411356
• Molar Refractivity: 78.2261 cm^3
• Polarizability: 31.583801 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%