3-hydroxy-6-methoxy-2-(2,4,5-trimethoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 296544
• Molecular Formular: C19H18O7
• Molecular Mass: 358.34202
• Monoisotopic Mass: 358.10525292
• SMILES: COc1ccc2c(c1)c(=O)c(c(o2)c1cc(c(cc1OC)OC)OC)O
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c(o2)c1cc(OC)c(cc1OC)OC)O
• InChI: InChI=1S/C19H18O7/c1-22-10-5-6-13-11(7-10)17(20)18(21)19(26-13)12-8-15(24-3)16(25-4)9-14(12)23-2/h5-9,21H,1-4H3
• InChIKey: VVIFZIGADVQGQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-6-methoxy-2-(2,4,5-trimethoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-hydroxy-6-methoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one
• Synonyms: 3-Hydroxy-2',4',5',6-tetramethoxyflavone; 3-羟基-6,2',4',5'-四甲氧基黄酮

Database IDs

• MDL Number: MFCD09264613
• PubChem SID: 180682075
• PubChem CID: 24721087

CALCULATED PROPERTIES

• Acid pKa: 8.707573
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.0896065
• LogD (pH = 7.4): 2.0690022
• Log P: 2.0898757
• Molar Refractivity: 94.7914 cm^3
• Polarizability: 36.00484 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201-203°C

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%