ethyl 2-(7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetate

• ChemBase ID: 59687
• Molecular Formular: C13H12O6
• Molecular Mass: 264.23078
• Monoisotopic Mass: 264.0633881
• SMILES: c12c(c(cc(=O)o2)CC(=O)OCC)ccc(c1O)O
• Canonical SMILES: CCOC(=O)Cc1cc(=O)oc2c1ccc(c2O)O
• InChI: InChI=1S/C13H12O6/c1-2-18-10(15)5-7-6-11(16)19-13-8(7)3-4-9(14)12(13)17/h3-4,6,14,17H,2,5H2,1H3
• InChIKey: FYFASEMOZCVRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(7,8-dihydroxy-2-oxochromen-4-yl)acetate
• Synonyms: Ethyl (7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetate

Database IDs

• MDL Number: MFCD11108909
• PubChem SID: 162064450
• PubChem CID: 33748665

CALCULATED PROPERTIES

• Acid pKa: 7.9678707
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7511865
• LogD (pH = 7.4): 1.649503
• Log P: 1.7526525
• Molar Refractivity: 65.5765 cm^3
• Polarizability: 25.14329 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