4H-1-Benzopyran-4-one,3-(3,4-dihydroxyphenyl)-7-hydroxy- (485-63-2)

The 3',4',7-Trihydroxyisoflavone, with the cas registry number 485-63-2, has the systematic name of 3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one. It is a kind of off-white solid, and it belongs to the following product categories: Iso-Flavones; Glycosidase Inhibitors; Inhibitors; Chemical Class; Food Residue Analysis; Food&Beverage Standards; Natural compoundsAnalytical Standards; Phenols. And the molecular formula of the chemical is C₁₅H₁₀O₅.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.56; (4)ACD/LogD (pH 7.4): 1.94; (5)ACD/BCF (pH 5.5): 51.46; (6)ACD/BCF (pH 7.4): 12.41; (7)ACD/KOC (pH 5.5): 577.71; (8)ACD/KOC (pH 7.4): 139.33; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 53.99 Å²; (13)Index of Refraction: 1.732; (14)Molar Refractivity: 69.85 cm³; (15)Molar Volume: 174.5 cm³; (16)Polarizability: 27.69×10^-24cm³; (17)Surface Tension: 79.5 dyne/cm; (18)Density: 1.548 g/cm³; (19)Flash Point: 224 °C; (20)Enthalpy of Vaporization: 89.04 kJ/mol; (21)Boiling Point: 572.8 °C at 760 mmHg; (22)Vapour Pressure: 1.01E-13 mmHg at 25°C.

Uses of 3',4',7-Trihydroxyisoflavone: It can react with Trimethylsilyldiazomethan to produce 3-(3,4-dimethoxy-phenyl)-7-methoxy-chromen-4-one. This reaction will need reagent diisopropylethylamine, and the menstruum hexane and methanol. The reaction time is 16 hours with the ambient temperature, and the yield is about 90%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Do not breathe dust, and avoid contact with skin and eyes.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C\1c3c(O/C=C/1c2ccc(O)c(O)c2)cc(O)cc3
(2)InChI: InChI=1/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H
(3)InChIKey: DDKGKOOLFLYZDL-UHFFFAOYAL