4-hydroxy-3-propanoyl-2H-chromen-2-one

• ChemBase ID: 57370
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: c1ccc2c(c1)c(c(c(=O)o2)C(=O)CC)O
• Canonical SMILES: CCC(=O)c1c(=O)oc2c(c1O)cccc2
• InChI: InChI=1S/C12H10O4/c1-2-8(13)10-11(14)7-5-3-4-6-9(7)16-12(10)15/h3-6,14H,2H2,1H3
• InChIKey: WUNZBRZFQNWGDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-propanoyl-2H-chromen-2-one
• IUPAC Traditional name: 4-hydroxy-3-propanoylchromen-2-one
• Synonyms: 4-Hydroxy-3-propionyl-2H-chromen-2-one

Database IDs

• CAS Number: 4139-73-5
• MDL Number: MFCD01232279
• PubChem SID: 162062133
• PubChem CID: 54677438

CALCULATED PROPERTIES

• Acid pKa: 5.361589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2723744
• LogD (pH = 7.4): -0.33002472
• Log P: 1.6472172
• Molar Refractivity: 57.6932 cm^3
• Polarizability: 21.932503 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false