2-(dihydroxymethylidene)-3,4-dioxo-3,4-dihydro-2H-pyran-6-carboxylic acid

• ChemBase ID: 128234
• Molecular Formular: C7H4O7
• Molecular Mass: 200.10246
• Monoisotopic Mass: 199.99570247
• SMILES: C1=C(OC(=C(O)O)C(=O)C1=O)C(=O)O
• Canonical SMILES: OC(=O)C1=CC(=O)C(=O)C(=C(O)O)O1
• InChI: InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,12-13H,(H,10,11)
• InChIKey: SELRUPTWVICDPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dihydroxymethylidene)-3,4-dioxo-3,4-dihydro-2H-pyran-6-carboxylic acid
• IUPAC Traditional name: meconic acid
• Synonyms: Meconic acid

Database IDs

• CAS Number: 497-59-6
• PubChem SID: 162222543
• PubChem CID: 5351448; 10347
• Wikipedia Title: Meconic_acid

CALCULATED PROPERTIES

• Acid pKa: 1.9089674
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.9792633
• LogD (pH = 7.4): -7.319988
• Log P: 0.08568294
• Molar Refractivity: 51.8327 cm^3
• Polarizability: 15.436298 Å^3
• Polar Surface Area: 121.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless crystals