2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-4H-chromen-4-one

• ChemBase ID: 302367
• Molecular Formular: C19H18O6
• Molecular Mass: 342.34262
• Monoisotopic Mass: 342.1103383
• SMILES: COc1ccc(cc1OC)c1cc(=O)c2ccc(c(c2o1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(cc2)OC
• InChI: InChI=1S/C19H18O6/c1-21-14-7-5-11(9-17(14)23-3)16-10-13(20)12-6-8-15(22-2)19(24-4)18(12)25-16/h5-10H,1-4H3
• InChIKey: ZRLWYUNKZNRQLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-4H-chromen-4-one
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-7,8-dimethoxychromen-4-one
• Synonyms: 3',4',7,8-Tetramethoxyflavone; 3,4,7,8-四甲氧基黄酮

Database IDs

• CAS Number: 65548-55-2
• MDL Number: MFCD00143001
• Beilstein Number: 330821

CALCULATED PROPERTIES

• Acid pKa: 15.724825
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3367
• LogD (pH = 7.4): 2.3367
• Log P: 2.3367
• Molar Refractivity: 92.824 cm^3
• Polarizability: 35.361977 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-208°C

Safety Information

• Safety Statements: 22-24/25
• TSCA Listed: 否

Product Information

• Purity: 97%

REFERENCES

• Has been evaluated as an inhibitor of the generation of inflammatory mediators: J. Med. Chem., 38, 2794 (1995).