5-hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 129732
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: COc1cc(c2c(c1)oc(cc2=O)c1ccccc1)O
• Canonical SMILES: COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3
• InChIKey: IRZVHDLBAYNPCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: tectochrysin
• Synonyms: Tectochrysin; Methyl chrysin; 5-Hydroxy-7-methoxyflavone; 7-Methoxy-5-hydroxyflavone; Techtochrysin; Tectochrysin

Database IDs

• CAS Number: 520-28-5
• PubChem SID: 162224021
• PubChem CID: 5281954
• Wikipedia Title: Techtochrysin

CALCULATED PROPERTIES

• Acid pKa: 7.365716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1503196
• LogD (pH = 7.4): 2.8414059
• Log P: 3.1561484
• Molar Refractivity: 75.4153 cm^3
• Polarizability: 28.390297 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 99.0
• Classification: Genuine Natural Compounds