ethyl 2-(7-hydroxy-2-oxo-2H-chromen-4-yl)acetate

• ChemBase ID: 115751
• Molecular Formular: C13H12O5
• Molecular Mass: 248.23138
• Monoisotopic Mass: 248.06847348
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1cc(=O)oc2c1ccc(c2)O
• InChI: InChI=1S/C13H12O5/c1-2-17-12(15)5-8-6-13(16)18-11-7-9(14)3-4-10(8)11/h3-4,6-7,14H,2,5H2,1H3
• InChIKey: ROOCNULMRLQKSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(7-hydroxy-2-oxo-2H-chromen-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
• Synonyms: ethyl (7-hydroxy-2-oxo-2H-chromen-4-yl)acetate

Database IDs

• CAS Number: 74083-58-2
• MDL Number: MFCD01662268
• PubChem SID: 162100428
• PubChem CID: 5351424

CALCULATED PROPERTIES

• Acid pKa: 7.757595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4038397
• LogD (pH = 7.4): 1.2493804
• Log P: 1.4062178
• Molar Refractivity: 63.5956 cm^3
• Polarizability: 24.48444 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.02

Product Information

• Purity: 95+%