5,7-dihydroxy-2-methyl-4H-chromen-4-one

• ChemBase ID: 304738
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: c1(cc(c2c(c1)oc(cc2=O)C)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(cc2=O)C
• InChI: InChI=1S/C10H8O4/c1-5-2-7(12)10-8(13)3-6(11)4-9(10)14-5/h2-4,11,13H,1H3
• InChIKey: NCUJRUDLFCGVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-2-methylchromen-4-one
• Synonyms: 5,7-Dihydroxy-2-methylchromone; Noreugenin

Database IDs

• CAS Number: 1013-69-0

CALCULATED PROPERTIES

• Acid pKa: 6.594498
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8810085
• LogD (pH = 7.4): 1.0093919
• Log P: 1.9144226
• Molar Refractivity: 51.069 cm^3
• Polarizability: 18.706799 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder