4-oxo-4H-pyran-2,6-dicarboxylic acid hydrate

• ChemBase ID: 89157
• Molecular Formular: C7H6O7
• Molecular Mass: 202.11834
• Monoisotopic Mass: 202.01135253
• SMILES: o1c(cc(=O)cc1C(=O)O)C(=O)O.O
• Canonical SMILES: OC(=O)c1oc(cc(=O)c1)C(=O)O.O
• InChI: InChI=1S/C7H4O6.H2O/c8-3-1-4(6(9)10)13-5(2-3)7(11)12;/h1-2H,(H,9,10)(H,11,12);1H2
• InChIKey: KJZJAKSEIQOKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4H-pyran-2,6-dicarboxylic acid hydrate
• IUPAC Traditional name: compound XI* hydrate
• Synonyms: Chelidonic acid monohydrate; 2,6-Dicarboxy-4-oxo-4H-pyran monohydrate; 4-Oxo-4H-pyran-2,6-dicarboxylic acid monohydrate

Database IDs

• CAS Number: 6003-94-7
• PubChem SID: 162076041
• PubChem CID: 51346158

CALCULATED PROPERTIES

• Acid pKa: 1.705296
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.158254
• LogD (pH = 7.4): -7.1843853
• Log P: -0.15356745
• Molar Refractivity: 40.5461 cm^3
• Polarizability: 14.548089 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265°C

Safety Information

• Storage Warning: Irritant