2-hydroxyquinoline-3-carboxylic acid

• ChemBase ID: 101841
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c1(c(nc2c(c1)cccc2)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc2ccccc2nc1O
• InChI: InChI=1S/C10H7NO3/c12-9-7(10(13)14)5-6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)
• InChIKey: XOQQVKDBGLYPGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-hydroxyquinoline-3-carboxylic acid
• Synonyms: 2-hydroxyquinoline-3-carboxylic acid

Database IDs

• CAS Number: 2003-79-4
• MDL Number: MFCD01550054; MFCD01110561
• PubChem SID: 162089948
• PubChem CID: 332488

CALCULATED PROPERTIES

• Acid pKa: 3.4833224
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.71989316
• LogD (pH = 7.4): -0.6514589
• Log P: 2.7293756
• Molar Refractivity: 49.5299 cm^3
• Polarizability: 19.875874 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%