7,8-dihydroxy-4-propyl-2H-chromen-2-one

• ChemBase ID: 59632
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1O)O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2O)O
• InChI: InChI=1S/C12H12O4/c1-2-3-7-6-10(14)16-12-8(7)4-5-9(13)11(12)15/h4-6,13,15H,2-3H2,1H3
• InChIKey: PHPUSFBIYOLWBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dihydroxy-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 7,8-dihydroxy-4-propylchromen-2-one
• Synonyms: 7,8-Dihydroxy-4-propyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD08705698
• PubChem SID: 162064395
• PubChem CID: 11447325

CALCULATED PROPERTIES

• Acid pKa: 8.000001
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0133991
• LogD (pH = 7.4): 2.918193
• Log P: 3.014761
• Molar Refractivity: 58.9944 cm^3
• Polarizability: 22.45524 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds