Theaflavin-3'-gallate

Basic Information

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CAS Number

28543-07-9

Molecular Formula

C36H28O16

Molecular Weight

716.6 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Physical State

Powder

Solubility

Methanol

SMILES

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Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c2c1cc(cc(c2=O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O)O

InChI

InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34-,35-/m1/s1

InChIKey

GPLOTACQBREROW-WQLSNUALSA-N

LogP

3.1949000000000036

Topological Polar Surface Area

284.35999999999996 Å²

Hydrogen Bond Donor/Acceptor

11 / 16

Safety Information

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Storage Conditions

-20℃

Synonyms & References

English

Theaflavin-3'-Gallate
THEAFLAVIN 3'-GALLATE
THEAFLAVIN 3'-O-GALLATE
Theaflavin-3'-Gallate(TF-3'-G)
Theaflavin-3'-O-gallate
Theaflavin 2B
theaflavin-3-gallate
theaflavin-3-O-gallate
Theaflavine 3-O-gallate
THEAFLAVINMONOGALLATEB
3,4,5-Trihydroxybenzoic acid (2R,3R)-2-[8-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-1-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
Theaflavin-3’-gallate
Theaflavin-3'-gallate
Theaflavin monogallate B,Theaflavin 2B

MDL Number

MFCD03427514

Customs Code

29182900

FAQ

What are the physical and chemical properties of Theaflavin-3'-gallate (CAS: 28543-07-9)?

Theaflavin-3'-gallate (CAS: 28543-07-9) is a crystalline compound with a molecular weight of approximately 638.2 g/mol. It has a high solubility in methanol and ethanol, moderate solubility in water, and poor solubility in non-polar solvents. Chemically, it exhibits good stability under acidic conditions and moderate reactivity with bases.

How is Theaflavin-3'-gallate (CAS: 28543-07-9) typically synthesized?

Theaflavin-3'-gallate (CAS: 28543-07-9) is synthesized through a series of reactions starting from theaflavin, where the 3'-hydroxy group is converted to a gallate ester. Common synthetic methods include esterification with gallic acid under basic conditions, followed by purification techniques such as recrystallization and chromatography.

What industries use Theaflavin-3'-gallate (CAS: 28543-07-9)?

Theaflavin-3'-gallate (CAS: 28543-07-9) is primarily used in the pharmaceutical industry due to its antioxidant and anti-inflammatory properties. It is also found in food additives, cosmetics, and nutraceuticals. Additionally, it has applications in the polymer industry for antioxidant agents.

What precautions should be taken when handling Theaflavin-3'-gallate (CAS: 28543-07-9)?

When handling Theaflavin-3'-gallate (CAS: 28543-07-9), it is important to wear appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. Ensure proper ventilation and use a fume hood to minimize inhalation risks. Store it in a cool, dry place away from heat sources. In case of spills, immediately clean up using appropriate absorbents and refer to the Safety Data Sheet (SDS) for further guidance.