2-oxo-2H-pyran-3-carboxylic acid

• ChemBase ID: 87359
• Molecular Formular: C6H4O4
• Molecular Mass: 140.09356
• Monoisotopic Mass: 140.01095861
• SMILES: o1cccc(c1=O)C(=O)O
• Canonical SMILES: OC(=O)c1cccoc1=O
• InChI: InChI=1S/C6H4O4/c7-5(8)4-2-1-3-10-6(4)9/h1-3H,(H,7,8)
• InChIKey: JZLDUSDULLYAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-pyran-3-carboxylic acid
• IUPAC Traditional name: 2-oxopyran-3-carboxylic acid
• Synonyms: 3-Carboxy-2H-pyran-2-one; 2-Oxo-2H-pyran-3-carboxylic acid

Database IDs

• CAS Number: 3040-20-8
• PubChem SID: 162074464
• PubChem CID: 819063

CALCULATED PROPERTIES

• Acid pKa: 3.5057085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6529204
• LogD (pH = 7.4): -3.0404072
• Log P: 0.3332656
• Molar Refractivity: 32.1698 cm^3
• Polarizability: 11.998467 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant