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

• ChemBase ID: 59895
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)O)C(=O)CC
• Canonical SMILES: CCC(=O)c1cc2ccc(cc2oc1=O)O
• InChI: InChI=1S/C12H10O4/c1-2-10(14)9-5-7-3-4-8(13)6-11(7)16-12(9)15/h3-6,13H,2H2,1H3
• InChIKey: NZLKCRHSDZUCGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-propanoyl-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-3-propanoylchromen-2-one
• Synonyms: 7-Hydroxy-3-propionyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD08741892
• PubChem SID: 162064658
• PubChem CID: 5381466

CALCULATED PROPERTIES

• Acid pKa: 7.3184514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0906935
• LogD (pH = 7.4): 1.7568086
• Log P: 2.0971987
• Molar Refractivity: 57.7818 cm^3
• Polarizability: 21.92455 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