3,5,7-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 109445
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: COc1ccc(cc1)c1c(O)c(=O)c2c(O)cc(O)cc2o1
• Canonical SMILES: COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O
• InChI: InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
• InChIKey: SQFSKOYWJBQGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: kaempferide
• Synonyms: KAEMPFERIDE; 4′-Methoxy-3,5,7-trihydroxyflavone; Kaempferide; Kaempferid; 4'-Methylkaempferol; Kaempferol 4'-methyl ether; 4'-O-Methylkaempferol; 3,5,7-Trihydroxy-4'-methoxyflavone

Database IDs

• CAS Number: 491-54-3
• EC Number: 207-738-4
• MDL Number: MFCD00016771
• Beilstein Number: 305378
• PubChem SID: 162096280
• PubChem CID: 5281666
• CHEMBL: 40919
• Wikipedia Title: Kaempferide

CALCULATED PROPERTIES

• Acid pKa: 6.383165
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.5525954
• LogD (pH = 7.4): 1.4826715
• Log P: 2.605759
• Molar Refractivity: 79.3636 cm^3
• Polarizability: 29.659262 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Safety Information

• RTECS: LK6915000
• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (HPLC); 98.5
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C16H12O6

DETAILS

MP Biomedicals - 05211088

MP Biomedicals Rare Chemical collection