5,6,7-trimethoxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 295845
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: COc1cc2c(c(=O)cc(o2)c2ccccc2)c(c1OC)OC
• Canonical SMILES: COc1cc2oc(cc(=O)c2c(c1OC)OC)c1ccccc1
• InChI: InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3
• InChIKey: HJNJAUYFFFOFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7-trimethoxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 5,6,7-trimethoxyflavone
• Synonyms: Baicalein trimethyl ether; 5,6,7-Trimethoxyflavone; 5,6,7三甲氧基黄酮

Database IDs

• CAS Number: 973-67-1
• MDL Number: MFCD00017457
• PubChem SID: 180681376
• PubChem CID: 442583

CALCULATED PROPERTIES

• Acid pKa: 15.235065
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4943714
• LogD (pH = 7.4): 2.4943714
• Log P: 2.4943714
• Molar Refractivity: 86.3608 cm^3
• Polarizability: 32.830753 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-167°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: P280G-P305+P351+P338

Product Information

• Purity: 97%