4-hydroxyquinoline-2-carboxylic acid hydrate

• ChemBase ID: 76243
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: n1c(cc(c2ccccc12)O)C(=O)O.O
• Canonical SMILES: OC(=O)c1cc(O)c2c(n1)cccc2.O
• InChI: InChI=1S/C10H7NO3.H2O/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9;/h1-5H,(H,11,12)(H,13,14);1H2
• InChIKey: WZQSVWRLXGIOBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxyquinoline-2-carboxylic acid hydrate
• IUPAC Traditional name: kynurenic acid hydrate
• Synonyms: 2-Carboxy-4-hydroxyquinoline hydrate; 4-Hydroxyquinaldic acid hydrate; Kynurenic acid hydrate; 4-Hydroxyquinoline-2-carboxylic acid hydrate

Database IDs

• CAS Number: 345909-35-5
• MDL Number: MFCD00149476
• PubChem SID: 162041150
• PubChem CID: 18530299

CALCULATED PROPERTIES

• Acid pKa: 0.963681
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.043507535
• LogD (pH = 7.4): -1.4556878
• Log P: 0.7521527
• Molar Refractivity: 48.8444 cm^3
• Polarizability: 19.878067 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275(dec)°C

Safety Information

• Storage Warning: Irritant