ethyl 4-hydroxy-2-oxo-2H-chromene-3-carboxylate

• ChemBase ID: 109707
• Molecular Formular: C12H10O5
• Molecular Mass: 234.2048
• Monoisotopic Mass: 234.05282342
• SMILES: CCOC(=O)c1c(O)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)c1c(=O)oc2c(c1O)cccc2
• InChI: InChI=1S/C12H10O5/c1-2-16-11(14)9-10(13)7-5-3-4-6-8(7)17-12(9)15/h3-6,13H,2H2,1H3
• InChIKey: RAGGBDBRGYOOED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-2-oxo-2H-chromene-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-2-oxochromene-3-carboxylate
• Synonyms: 3-CARBETHOXY-4-HYDROXYCOUMARIN; 4-Hydroxy-2-oxo-2H-chromene-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 1821-20-1
• MDL Number: MFCD00047639
• PubChem SID: 162095339
• PubChem CID: 54684328

CALCULATED PROPERTIES

• Acid pKa: 4.7722626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5542591
• LogD (pH = 7.4): -1.0638944
• Log P: 1.3530911
• Molar Refractivity: 59.0329 cm^3
• Polarizability: 22.663292 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.039

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05212283

MP Biomedicals Rare Chemical collection