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

• ChemBase ID: 25751
• Molecular Formular: C12H10O5
• Molecular Mass: 234.2048
• Monoisotopic Mass: 234.05282342
• SMILES: c1(c(=O)oc2c(c1)cccc2OCC)C(=O)O
• Canonical SMILES: CCOc1cccc2c1oc(=O)c(c2)C(=O)O
• InChI: InChI=1S/C12H10O5/c1-2-16-9-5-3-4-7-6-8(11(13)14)12(15)17-10(7)9/h3-6H,2H2,1H3,(H,13,14)
• InChIKey: JMFDBVXPWUZBIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81017-24-5
• MDL Number: MFCD02090101
• PubChem SID: 160989058
• PubChem CID: 702538

CALCULATED PROPERTIES

• Acid pKa: 3.1253822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.77732044
• LogD (pH = 7.4): -1.8879337
• Log P: 1.5697393
• Molar Refractivity: 58.8347 cm^3
• Polarizability: 22.48482 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%