3-hydroxyquinoline-4-carboxylic acid

• ChemBase ID: 284107
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c1(C(=O)O)c2c(ncc1O)cccc2
• Canonical SMILES: OC(=O)c1c(O)cnc2c1cccc2
• InChI: InChI=1S/C10H7NO3/c12-8-5-11-7-4-2-1-3-6(7)9(8)10(13)14/h1-5,12H,(H,13,14)
• InChIKey: MXNVEJDRXSFZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxyquinoline-4-carboxylic acid
• IUPAC Traditional name: cinchoninic acid, 3-hydroxy-
• Synonyms: 3-hydroxyquinoline-4-carboxylic acid

Database IDs

• CAS Number: 118-13-8
• MDL Number: MFCD01536959
• PubChem SID: 180669638
• PubChem CID: 8352

CALCULATED PROPERTIES

• Acid pKa: 3.4052172
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.035317164
• LogD (pH = 7.4): -1.2881627
• Log P: 1.8763124
• Molar Refractivity: 49.2164 cm^3
• Polarizability: 19.876732 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 3.152

Product Information

• Purity: 95%; 98%