6,7-DIHYDROXY-4'-METHOXYISOFLAVONE

The 4H-1-Benzopyran-4-one,6,7-dihydroxy-3-(4-methoxyphenyl)-, with CAS registry number 897-46-1, belongs to the following product category: Iso-Flavones. It has the systematic name of 6,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one. And the chemical formula of this chemical is C₁₆H₁₂O₅.

Physical properties of 4H-1-Benzopyran-4-one,6,7-dihydroxy-3-(4-methoxyphenyl)-: (1)ACD/LogP: 2.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.33; (4)ACD/LogD (pH 7.4): 1.68; (5)ACD/BCF (pH 5.5): 34.54; (6)ACD/BCF (pH 7.4): 7.71; (7)ACD/KOC (pH 5.5): 433.64; (8)ACD/KOC (pH 7.4): 96.76; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 53.99 Å²; (13)Index of Refraction: 1.668; (14)Molar Refractivity: 74.64 cm³; (15)Molar Volume: 200.1 cm³; (16)Polarizability: 29.59×10^-24cm³; (17)Surface Tension: 63.4 dyne/cm; (18)Enthalpy of Vaporization: 85.59 kJ/mol; (19)Vapour Pressure: 1.56E-12 mmHg at 25°C.

Preparation: this chemical can be prepared by [1,3,5]triazine and 4-methoxybenzyl 2,4,5-trihydroxyphenyl ketone. This reaction will need reagents bortrifluorid-ether, acηnhydride and solvents acetic acid, diethyl ether. The yield is about 60%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1c3c(O/C=C/1c2ccc(OC)cc2)cc(O)c(O)c3
(2)InChI: InChI=1/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-21-15-7-14(18)13(17)6-11(15)16(12)19/h2-8,17-18H,1H3
(3)InChIKey: GCWOYVFHJDNKIN-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-21-15-7-14(18)13(17)6-11(15)16(12)19/h2-8,17-18H,1H3
(5)Std. InChIKey: GCWOYVFHJDNKIN-UHFFFAOYSA-N