5-hydroxy-7-methyl-4-propyl-2H-chromen-2-one

• ChemBase ID: 59902
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: c1(c2c(oc(=O)c1)cc(cc2O)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(O)cc(c2)C
• InChI: InChI=1S/C13H14O3/c1-3-4-9-7-12(15)16-11-6-8(2)5-10(14)13(9)11/h5-7,14H,3-4H2,1-2H3
• InChIKey: WMSVQPRIONJUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-7-methyl-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 5-hydroxy-7-methyl-4-propylchromen-2-one
• Synonyms: 5-Hydroxy-7-methyl-4-propyl-2H-chromen-2-one

Database IDs

• CAS Number: 66346-53-0
• MDL Number: MFCD02080283
• PubChem SID: 162064665
• PubChem CID: 5348588

CALCULATED PROPERTIES

• Acid pKa: 7.685346
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1789408
• LogD (pH = 7.4): 3.0018048
• Log P: 3.1817477
• Molar Refractivity: 62.0547 cm^3
• Polarizability: 23.59078 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false