QUERCETIN-3,5,7,3',4'-PENTAMETHYL ETHER structure

3D Mol Similar

QUERCETIN-3,5,7,3',4'-PENTAMETHYL ETHER

: Iupac Name：2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxychromen-4-one; CAS No.: 1247-97-8; Molecular Weight：372.373; Modify Date.: 2022-11-06 18:22

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1. Names and Identifiers

: 1.1 Name; QUERCETIN-3,5,7,3',4'-PENTAMETHYL ETHER; 1.2 Synonyms; 2-(3,4-Dimethoxyphenyl)-3,5,7-trimethoxy-4H-1-benzopyran-4-one 2-(3,4-Dimethoxyphenyl)-3,5,7-trimethoxy-4H-chromen-4-one 2-(3,4-Dimethoxyphenyl)-3,5,7-trimethoxychromen-4-one 3,3',4',5,7-Pentamethoxyflavone 3,3',4',5,7-Pentamethylquercetin 3,3′,4′,5,7-Pentamethoxyflavone 3,3′,4′,5,7-Pentamethylquercetin 3,5,7,3',4'-PENTAMETHOXYFLAVONE 3,5,7,3′,4′-Pentamethoxyflavone 3,5,7,4′,5′-Pentamethoxyflavone 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy- Flavone, 3,3′,4′,5,7-pentamethoxy- Flavone,3,3',4',5,7-pentamethoxy- (7CI,8CI) NSC 115922 NSC 618936 Pentamethoxyquercetin PENTAMETHYLQUERCETIN Penta-O-methylquercetin Quercetin 3,3',4',5,7-pentamethyl ether Quercetin 3,5,7,3′,4′-pentamethyl ether Quercetin pentamethyl ether QUERCETINPENTAMETHYLETHER TUM 8437; View all

1.3 CAS No.: 1247-97-8

1.4 CID: 97332

1.5 Molecular Formula: C20H20O7 (isomer)

1.6 Inchi: InChI=1S/C20H20O7/c1-22-12-9-15(25-4)17-16(10-12)27-19(20(26-5)18(17)21)11-6-7-13(23-2)14(8-11)24-3/h6-10H,1-5H3

1.7 InChIkey: ALGDHWVALRSLBT-UHFFFAOYSA-N

1.8 Canonical Smiles: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC

1.9 Isomers Smiles: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC

2. Properties

2.1 Density: 1.29

2.1 Melting point: 152-156°C

2.1 Boiling point: 561.9 °C at 760 mmHg

2.1 Refractive index: 1.588

2.1 Flash Point: 246.9 °C

2.1 Precise Quality: 372.12100

2.1 PSA: 76.36000

2.1 logP: 3.50300

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

View all

4. Synthesis Route

1247-97-8Total: 1 Synthesis Route

117-39-5 359 Suppliers

74-88-4

572-32-7 11 Suppliers

1245-15-4 11 Suppliers

1247-97-8 15 Suppliers

Literatures:
Shi, Zhi-Hao; Li, Nian-Guang; Tang, Yu-Ping; Wei-Li; Lian-Yin; Yang, Jian-Ping; Hao-Tang; Duan, Jin-Ao European Journal of Medicinal Chemistry, 2012 , vol. 54, p. 210 - 222
Yield: ~20%

5. Computational chemical data

Molecular Weight: 372.373g/mol
Molecular Formula: C₂₀H₂₀O₇
Compound Is Canonicalized: True
XLogP3-AA: 3.2
Exact Mass: 372.12090297
Monoisotopic Mass: 372.12090297
Complexity: 561
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 7
Topological Polar Surface Area: 72.4
Heavy Atom Count: 27
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAAAAAADASAmAIyBoAABACIAqBSAAICCAAkIAAIiAFGiMgNJzaENR6COWKl4BUKqQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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QUERCETIN-3,5,7,3',4'-PENTAMETHYL ETHER

Purity:99%Packing: 200kg/bag FOB
Price: 89 USD/kg
Time: 2023/09/28

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Quercetin pentamethyl ether