CAS No.3681-93-4,Vitexin Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	3681-93-4
Name:	Vitexin
Article Data:	25

Formula:	C₂₁H₂₀O₁₀
Molecular Weight:	432.384
Synonyms:	Flavone,8-D-glucosyl-4',5,7-trihydroxy- (7CI);Vitexin (8CI);8-C-b-D-Glucopyranosylapigenin;Apigenin 8-C-glucoside;Orientoside;Vitexina;
EINECS:	222-963-8
Density:	1.686 g/cm³
Melting Point:	256-257 °C
Boiling Point:	767.7 °C at 760 mmHg
Flash Point:	273.1 °C
Appearance:	Yellow powder
PSA:	181.05000
LogP:	0.09170

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Specification

The IUPAC name of 8-β-d-Glucopyranosyl-apigenin is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one. With the CAS registry number 3681-93-4, it is also named as Vitexin. The product's categories are Tetra-substituted Flavones; Alphabetic; Carbohydrates; Food & Beverage Standards; Neat Components Analytical Standards; V, and the other registry number is 521-33-5. Besides, it is an apigenin flavone glycoside, which is found in Pennisetum millet (Pearl Millet). This chemical is light yellow powder that inhibits thyroid peroxidase contributing to goiter. In addition, its molecular formula is C₂₁H₂₀O₁₀ and molecular weight is 432.38.

The other characteristics of 8-β-d-Glucopyranosyl-apigenin can be summarized as: (1)EINECS: 222-963-8; (2)ACD/LogP: 1.28; (3)# of Rule of 5 Violations: 2; (4)ACD/LogD (pH 5.5): 1.16; (5)ACD/LogD (pH 7.4): -0.34; (6)ACD/BCF (pH 5.5): 4.23; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 90.66; (9)ACD/KOC (pH 7.4): 2.87; (10)#H bond acceptors: 10; (11)#H bond donors: 7; (12)#Freely Rotating Bonds: 10; (13)Index of Refraction: 1.743; (14)Molar Refractivity: 103.7 cm³; (15)Molar Volume: 256.3 cm³; (16)Surface Tension: 99 dyne/cm; (17)Density: 1.686 g/cm³; (18)Flash Point: 273.1 °C; (19)Melting Point: 256-257 °C; (20)Enthalpy of Vaporization: 117.27 kJ/mol; (21)Boiling Point: 767.7 °C at 760 mmHg; (22)Vapour Pressure: 8.68E-25 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C2\C=C(/Oc1c(c(O)cc(O)c12)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)c4ccc(O)cc4
(2)InChI: InChI=1/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
(3)InChIKey: SGEWCQFRYRRZDC-VPRICQMDBU
(4)Std. InChI: InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
(5)Std. InChIKey: SGEWCQFRYRRZDC-VPRICQMDSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD25	intraperitoneal	1mg/kg (1mg/kg)		Planta Medica. Vol. 43, Pg. 396, 1981.