8-methoxy-2-oxo-2H-chromene-3-carboxylic acid

• ChemBase ID: 25010
• Molecular Formular: C11H8O5
• Molecular Mass: 220.17822
• Monoisotopic Mass: 220.03717336
• SMILES: c1(c(=O)oc2c(c1)cccc2OC)C(=O)O
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)C(=O)O
• InChI: InChI=1S/C11H8O5/c1-15-8-4-2-3-6-5-7(10(12)13)11(14)16-9(6)8/h2-5H,1H3,(H,12,13)
• InChIKey: SFAPWVZFUHJZIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-oxo-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 8-methoxy-2-oxochromene-3-carboxylic acid
• Synonyms: 8-Methoxy-2-oxo-2H-chromene-3-carboxylic acid

Database IDs

• CAS Number: 2555-20-6
• MDL Number: MFCD01116499
• PubChem SID: 160988317
• PubChem CID: 234562

CALCULATED PROPERTIES

• Acid pKa: 3.0063884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2438189
• LogD (pH = 7.4): -2.2608974
• Log P: 1.2129314
• Molar Refractivity: 54.0861 cm^3
• Polarizability: 20.660362 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216 °C
• Partition Coefficient: 1.552

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%