4,5,7-trihydroxy-2H-chromen-2-one

• ChemBase ID: 244700
• Molecular Formular: C9H6O5
• Molecular Mass: 194.14094
• Monoisotopic Mass: 194.02152329
• SMILES: c1(c2c(oc(=O)c1)cc(cc2O)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(=O)cc2O
• InChI: InChI=1S/C9H6O5/c10-4-1-5(11)9-6(12)3-8(13)14-7(9)2-4/h1-3,10-12H
• InChIKey: HPNWGYCBCHLEMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,7-trihydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4,5,7-trihydroxychromen-2-one
• Synonyms: 4,5,7-trihydroxy-2H-chromen-2-one

Database IDs

• MDL Number: MFCD01731740
• PubChem SID: 164300610
• PubChem CID: 54676761

CALCULATED PROPERTIES

• Acid pKa: 5.422547
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.081307404
• LogD (pH = 7.4): -1.5903734
• Log P: 0.42268208
• Molar Refractivity: 47.4027 cm^3
• Polarizability: 17.636911 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.678

Product Information

• Purity: 95%