2-(2,4-dimethoxyphenyl)-3-hydroxy-7-methoxy-4H-chromen-4-one

• ChemBase ID: 296401
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: COc1ccc2c(c1)oc(c(c2=O)O)c1ccc(cc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1oc2cc(OC)ccc2c(=O)c1O
• InChI: InChI=1S/C18H16O6/c1-21-10-5-7-13(14(8-10)23-3)18-17(20)16(19)12-6-4-11(22-2)9-15(12)24-18/h4-9,20H,1-3H3
• InChIKey: CPSQIOPVWINXFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethoxyphenyl)-3-hydroxy-7-methoxy-4H-chromen-4-one
• IUPAC Traditional name: 2-(2,4-dimethoxyphenyl)-3-hydroxy-7-methoxychromen-4-one
• Synonyms: 3-Hydroxy-2',4',7-trimethoxyflavone; 3-羟基-2',4',7-三甲氧基黄酮

Database IDs

• CAS Number: 263365-51-1
• MDL Number: MFCD02093238
• PubChem SID: 180681932
• PubChem CID: 688717

CALCULATED PROPERTIES

• Acid pKa: 8.894988
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2473722
• LogD (pH = 7.4): 2.2338758
• Log P: 2.247547
• Molar Refractivity: 88.3282 cm^3
• Polarizability: 33.463394 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%