ethyl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoate

• ChemBase ID: 256424
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)O)CCC(=O)OCC
• Canonical SMILES: Cc1cc(=O)oc2c1cc(CCC(=O)OCC)c(c2)O
• InChI: InChI=1S/C15H16O5/c1-3-19-14(17)5-4-10-7-11-9(2)6-15(18)20-13(11)8-12(10)16/h6-8,16H,3-5H2,1-2H3
• InChIKey: AMBHHHSHKCNHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoate
• IUPAC Traditional name: ethyl 3-(7-hydroxy-4-methyl-2-oxochromen-6-yl)propanoate
• Synonyms: ethyl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoate

Database IDs

• MDL Number: MFCD09259069
• PubChem SID: 164312334
• PubChem CID: 24278914

CALCULATED PROPERTIES

• Acid pKa: 7.6354556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3610606
• LogD (pH = 7.4): 2.166768
• Log P: 2.3642077
• Molar Refractivity: 73.2378 cm^3
• Polarizability: 28.145788 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.738

Product Information

• Purity: 95%