CAS No.38953-85-4,Isovitexin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	38953-85-4
Name:	Isovitexin
Article Data:	25

Formula:	C₂₁H₂₀O₁₀
Molecular Weight:	432.384
Synonyms:	Flavone,6-b-D-glucopyranosyl-4',5,7-trihydroxy-(7CI);Homovitexin (6CI);6-C-Glucosylapigenin;6-C-b-D-Glucopyranosylapigenin;Apigenin 6-C-b-D-glucoside;Isovitexin;Isovitexin (C-6 isomer);Saponaretin;
Density:	1.686g/cm³
Melting Point:	257-258 °C
Boiling Point:	807 °C at 760 mmHg
Flash Point:	287.1 °C
PSA:	181.05000
LogP:	0.09170

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Specification

The 4H-1-Benzopyran-4-one,6-β-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-, with CAS registry number 38953-85-4, has the systematic name of (1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6 (hydroxymethyl)oxan-2-yl]chromen-4-one. And the chemical formula of this chemical is C₂₁H₂₀O₁₀.

Physical properties of 4H-1-Benzopyran-4-one,6-β-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-: (1)ACD/LogP: 1.28; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.09; (4)ACD/LogD (pH 7.4): -0.65; (5)ACD/BCF (pH 5.5): 3.61; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 77.33; (8)ACD/KOC (pH 7.4): 1.4; (9)#H bond acceptors: 10; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 100.14 Å²; (13)Index of Refraction: 1.743; (14)Molar Refractivity: 103.7 cm³; (15)Molar Volume: 256.3 cm³; (16)Polarizability: 41.11×10^-24cm³; (17)Surface Tension: 99 dyne/cm; (18)Density: 1.686 g/cm³; (19)Flash Point: 287.1 °C; (20)Enthalpy of Vaporization: 123.01 kJ/mol; (21)Boiling Point: 807 °C at 760 mmHg; (22)Vapour Pressure: 1.68E-27 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\2c3c(O)c(c(O)cc3O/C(c1ccc(O)cc1)=C/2)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO
(2)InChI: InChI=1/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1
(3)InChIKey: MYXNWGACZJSMBT-VJXVFPJBBQ
(4)Std. InChI: InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1
(5)Std. InChIKey: MYXNWGACZJSMBT-VJXVFPJBSA-N