CAS No.527-95-7,Herbacetin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	527-95-7
Name:	Herbacetin
Article Data:	18

Formula:	C₁₅H₁₀O₇
Molecular Weight:	302.24
Synonyms:	3,5,7,8,4'-Pentahydroxyflavone;8-Hydroxykaempferol;Herbacetin;Isoarticulatidin;Flavone,3,4',5,7,8-pentahydroxy- (8CI);
Density:	1.799 g/cm³
Melting Point:	284oC
Boiling Point:	618.7 °C at 760 mmHg
Flash Point:	239 °C
PSA:	131.36000
LogP:	1.98800

Synthetic route

: 5,7-bis(benzyloxy)-2-(4-(benzyloxy)phenyl)-3,8-dihydroxy-4H-chromen-4-one

: 527-95-7
herbacetin

Conditions

Conditions	Yield
With boron trichloride In dichloromethane at 0℃; for 1h; Inert atmosphere;	95%
With boron trichloride In dichloromethane at 15 - 25℃; for 2h; Inert atmosphere; Cooling with ice;	93%
With boron trichloride In dichloromethane at 20℃; for 2h; Inert atmosphere; Cooling with ice;	93%

: C21H22O10

: 527-95-7
herbacetin

Conditions

Conditions	Yield
With sulfuric acid In methanol at 60℃; for 2h;	76%

: C22H24O10

: 527-95-7
herbacetin

Conditions

Conditions	Yield
With sulfuric acid In methanol at 60℃; for 2h;	76%

: Herbacetin-3-β-D-(2-O-β-D-glucopyranosidoglucopyranosid)-8-β-D-glucopyranosid

A: 527-95-7
herbacetin

B: herbacetin 8-O-β-D-glucopyranoside

Conditions

Conditions	Yield
With hydrogenchloride In ethanol at 70℃; for 1h;	A n/a B 50%

: 85734-53-8
7-hydroxy-3,4',5,8-tetramethoxyflavone

: 527-95-7
herbacetin

Conditions

Conditions	Yield
With hydrogen iodide Erwaermen des erhaltenen Jodids;

: 71468-54-7
3-hydroxy-5,7,8-trimethoxy-2-(4-methoxy-phenyl)-chromen-4-one

: 527-95-7
herbacetin

Conditions

Conditions	Yield
With hydrogen iodide; acetic anhydride

: 571-72-2
4'-Hydroxywogonin

: 527-95-7
herbacetin

Conditions

Conditions	Yield
With hydrogen iodide; acetic anhydride

: 74137-44-3
Litvinolin

: 527-95-7
herbacetin

Conditions

Conditions	Yield
With hydrogenchloride In water Further byproducts given;

: 68385-35-3
herbacetin 8-(3''-O-acetylxyloside)

: 527-95-7
herbacetin

Conditions

Conditions	Yield
With hydrogenchloride In water Further byproducts given;

: 68385-35-3
herbacetin 8-(3''-O-acetylxyloside)

A: 87-72-9, 608-45-7, 608-46-8, 608-47-9, 2460-44-8, 6748-95-4, 6763-34-4, 7261-26-9, 7283-06-9, 7283-07-0, 7296-55-1, 7296-56-2, 7296-58-4, 7296-59-5, 7296-60-8, 7296-61-9, 7296-62-0, 7322-30-7, 10257-31-5, 10257-32-6, 10257-33-7, 10257-34-8, 10257-35-9, 19982-83-3, 20242-88-0, 28697-53-2, 36562-42-2, 41546-41-2, 89299-64-9, 107655-34-5, 115794-06-4, 115794-07-5, 130550-15-1, 130606-21-2
D-Xylose

B: 527-95-7
herbacetin

Conditions

Conditions	Yield
With hydrogen cation

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Specification

The 4H-1-Benzopyran-4-one, 3, 5, 7, 8-tetrahydroxy-2-(4-hydroxyphenyl)-, with the CAS registry number 527-95-7, is also known as Herbacetin. It belongs to the product categories of Penta-substituted Flavones. This chemical's molecular formula is C₁₅H₁₀O₇ and molecular weight is 302.237. What's more, its IUPAC name is 3, 5, 7, 8-Tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one.

Physical properties about 4H-1-Benzopyran-4-one, 3, 5, 7, 8-tetrahydroxy-2-(4-hydroxyphenyl)- are: (1)ACD/LogP: 1.14; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.09; (4)ACD/LogD (pH 7.4): 0.06; (5)ACD/BCF (pH 5.5): 3.88; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 89.22; (8)ACD/KOC (pH 7.4): 8.19; (9)#H bond acceptors: 7; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 72.45 Å²; (13)Index of Refraction: 1.823; (14)Molar Refractivity: 73.31 cm³; (15)Molar Volume: 167.9 cm³; (16)Polarizability: 29.06×10^-24 cm³; (17)Surface Tension: 114.8 dyne/cm; (18)Density: 1.799 g/cm³; (19)Flash Point: 239 °C; (20)Enthalpy of Vaporization: 95.09 kJ/mol; (21)Boiling Point: 618.7 °C at 760 mmHg; (22)Vapour Pressure: 6.68E-16 mmHg at 25 °C.

Preparation of 4H-1-Benzopyran-4-one, 3, 5, 7, 8-tetrahydroxy-2-(4-hydroxyphenyl)-: this chemical is prepared by Herbacetin-3-β-D-(2-O-β-D-glucopyranosidoglucopyranosid)-8-β-D-glucopyranosid. The reaction needs reagent 1 % HCl and solvent Ethanol. The reaction time is 1 hour with reaction temperature of 70 °C. The yield is about 50 %.

The 4H-1-Benzopyran-4-one, 3, 5, 7, 8-tetrahydroxy-2-(4-hydroxyphenyl)- can be obtained by Herbacetin-3-β-D-(2-O-β-D-glucopyranosidoglucopyranosid)-8-β-D-glucopyranosid.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1c3c(O/C(=C1/O)c2ccc(O)cc2)c(O)c(O)cc3O
(2) InChI: InChI=1/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H
(3) InChIKey: ZDOTZEDNGNPOEW-UHFFFAOYAP