ethyl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate

• ChemBase ID: 59597
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C15H16O5/c1-3-19-14(17)7-6-12-9(2)11-5-4-10(16)8-13(11)20-15(12)18/h4-5,8,16H,3,6-7H2,1-2H3
• InChIKey: JFRVIXNRVMZXFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate
• IUPAC Traditional name: ethyl 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoate
• Synonyms: Ethyl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate

Database IDs

• MDL Number: MFCD02331313
• PubChem SID: 162064360
• PubChem CID: 5351036

CALCULATED PROPERTIES

• Acid pKa: 7.7759285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.244057
• LogD (pH = 7.4): 2.094957
• Log P: 2.246337
• Molar Refractivity: 72.5537 cm^3
• Polarizability: 28.148018 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds