5-methoxy-4-oxo-4H-pyran-2-carboxylic acid

• ChemBase ID: 117334
• Molecular Formular: C7H6O5
• Molecular Mass: 170.11954
• Monoisotopic Mass: 170.02152329
• SMILES: c1c(occ(c1=O)OC)C(=O)O
• Canonical SMILES: COc1coc(cc1=O)C(=O)O
• InChI: InChI=1S/C7H6O5/c1-11-6-3-12-5(7(9)10)2-4(6)8/h2-3H,1H3,(H,9,10)
• InChIKey: JQYYVBCIIMRLDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-4-oxo-4H-pyran-2-carboxylic acid
• IUPAC Traditional name: 5-methoxy-4-oxopyran-2-carboxylic acid
• Synonyms: 5-Methoxy-4-oxo-4H-pyran-2-carboxylic acid

Database IDs

• MDL Number: MFCD11007758
• PubChem SID: 162102096
• PubChem CID: 11992679

CALCULATED PROPERTIES

• Acid pKa: 2.545251
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7680924
• LogD (pH = 7.4): -3.4246106
• Log P: 0.084809095
• Molar Refractivity: 39.9594 cm^3
• Polarizability: 14.577112 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.462

Product Information

• Purity: 95+%