4-hydroxyquinoline-7-carboxylic acid

• ChemBase ID: 289421
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: O=C(c1ccc2c(O)ccnc2c1)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)nccc2O
• InChI: InChI=1S/C10H7NO3/c12-9-3-4-11-8-5-6(10(13)14)1-2-7(8)9/h1-5H,(H,11,12)(H,13,14)
• InChIKey: QNDMXIULYGYMJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxyquinoline-7-carboxylic acid
• IUPAC Traditional name: 4-hydroxyquinoline-7-carboxylic acid
• Synonyms: 4-Hydroxyquinoline-7-carboxylic acid

Database IDs

• CAS Number: 1150618-22-6
• PubChem SID: 180674952
• PubChem CID: 40152029

CALCULATED PROPERTIES

• Acid pKa: 3.832317
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4010455
• LogD (pH = 7.4): -1.853614
• Log P: 1.484918
• Molar Refractivity: 49.2164 cm^3
• Polarizability: 19.870455 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%