5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

• ChemBase ID: 296508
• Molecular Formular: C15H10O4
• Molecular Mass: 254.2375
• Monoisotopic Mass: 254.0579088
• SMILES: c1cc(c2c(c1)oc(cc2=O)c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)c1cc(=O)c2c(o1)cccc2O
• InChI: InChI=1S/C15H10O4/c16-10-6-4-9(5-7-10)14-8-12(18)15-11(17)2-1-3-13(15)19-14/h1-8,16-17H
• InChIKey: OKRNDQLCMXUCGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
• Synonyms: 4',5-Dihydroxyflavone; 5,4'-二羟基黄酮

Database IDs

• CAS Number: 6665-67-4
• MDL Number: MFCD00017691
• PubChem SID: 180682039
• PubChem CID: 165521

CALCULATED PROPERTIES

• Acid pKa: 7.424165
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0051494
• LogD (pH = 7.4): 2.714827
• Log P: 3.0102544
• Molar Refractivity: 70.933 cm^3
• Polarizability: 26.479183 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 98.0