ethyl 2-(5,7-dihydroxy-2-oxo-2H-chromen-4-yl)acetate

• ChemBase ID: 59690
• Molecular Formular: C13H12O6
• Molecular Mass: 264.23078
• Monoisotopic Mass: 264.0633881
• SMILES: c1(c2c(oc(=O)c1)cc(cc2O)O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1cc(=O)oc2c1c(O)cc(c2)O
• InChI: InChI=1S/C13H12O6/c1-2-18-11(16)3-7-4-12(17)19-10-6-8(14)5-9(15)13(7)10/h4-6,14-15H,2-3H2,1H3
• InChIKey: ONXVDIQDSYRPNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5,7-dihydroxy-2-oxo-2H-chromen-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(5,7-dihydroxy-2-oxochromen-4-yl)acetate
• Synonyms: Ethyl (5,7-dihydroxy-2-oxo-2H-chromen-4-yl)acetate

Database IDs

• MDL Number: MFCD11108910
• PubChem SID: 162064453
• PubChem CID: 33748683

CALCULATED PROPERTIES

• Acid pKa: 7.3876705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.097099
• LogD (pH = 7.4): 0.78870827
• Log P: 1.1026524
• Molar Refractivity: 65.5765 cm^3
• Polarizability: 25.141747 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false