methyl 3-oxo-3-(2-oxo-2H-chromen-3-yl)propanoate

• ChemBase ID: 249290
• Molecular Formular: C13H10O5
• Molecular Mass: 246.2155
• Monoisotopic Mass: 246.05282342
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C13H10O5/c1-17-12(15)7-10(14)9-6-8-4-2-3-5-11(8)18-13(9)16/h2-6H,7H2,1H3
• InChIKey: ADEAWCRNAUBKKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-3-(2-oxo-2H-chromen-3-yl)propanoate
• IUPAC Traditional name: methyl 3-oxo-3-(2-oxochromen-3-yl)propanoate
• Synonyms: methyl 3-oxo-3-(2-oxo-2H-chromen-3-yl)propanoate

Database IDs

• MDL Number: MFCD06655681
• PubChem SID: 164305200
• PubChem CID: 4962254

CALCULATED PROPERTIES

• Acid pKa: 10.213788
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7383423
• LogD (pH = 7.4): 1.7376848
• Log P: 1.7383507
• Molar Refractivity: 62.2872 cm^3
• Polarizability: 23.960266 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.921

Product Information

• Purity: 95%