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

• ChemBase ID: 296499
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: COc1ccc(cc1)c1c(c(=O)c2ccc(c(c2o1)OC)OC)O
• Canonical SMILES: COc1ccc(cc1)c1oc2c(OC)c(OC)ccc2c(=O)c1O
• InChI: InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)16-15(20)14(19)12-8-9-13(22-2)18(23-3)17(12)24-16/h4-9,20H,1-3H3
• InChIKey: XTFPORCSCKBAHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-hydroxy-7,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
• Synonyms: 3-Hydroxy-4',7,8-trimethoxyflavone; 3-羟基-7,8,4'-三甲氧基黄酮

Database IDs

• CAS Number: 57499-06-6
• MDL Number: MFCD09263525
• PubChem SID: 180682030
• PubChem CID: 42553051

CALCULATED PROPERTIES

• Acid pKa: 9.05578
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2474263
• LogD (pH = 7.4): 2.2380602
• Log P: 2.247547
• Molar Refractivity: 88.3282 cm^3
• Polarizability: 33.465057 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-199°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%