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Small Molecules & Compound Libraries
Phenylethyl-4-methylcaffeate - ≥98%, high purity , CAS No.117292-80-5

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Phenylethyl-4-methylcaffeate - ≥98%, high purity , CAS No.117292-80-5

COA

Grade & Purity:

≥98%

Cas Number: 117292-80-5
Molecular Weight: 298.3
PubChem CID: 5468215
PubChem SID: 504763854

In stock

Item Number

P276401

Grouped product items
SKU	Size	Availability	Price
P276401-10mg	10mg	3	$49.90
P276401-25mg	25mg	3	$95.90
P276401-50mg	50mg	2	$147.90
P276401-250mg	250mg	3	$494.90

Ornithine decarboxylase and protein tyrosine kinase inhibitor

Basic Description

Synonyms	2-Phenylethyl(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Specifications & Purity	≥98%
Biochemical and Physiological Mechanisms	Ornithine decarboxylase and protein tyrosine kinase inhibitor. Caffeic acid ester. Putative chemopreventive and antitumor agent.
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.
Note	Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.
Product Description	Store at +4°C. The product can be stored for up to 12 months.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Class Cinnamic acids and derivatives
    - Subclass Hydroxycinnamic acids and derivatives

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Cinnamic acids and derivatives
Subclass	Hydroxycinnamic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Coumaric acids and derivatives
Alternative Parents	Cinnamic acid esters Methoxyphenols Styrenes Phenoxy compounds Methoxybenzenes Anisoles Fatty acid esters Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Coumaric acid or derivatives - Cinnamic acid ester - Methoxyphenol - Anisole - Phenoxy compound - Phenol ether - Styrene - Methoxybenzene - Alkyl aryl ether - Fatty acid ester - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Ttr Transthyretin (14 Activities)

Discover Target: Ttr

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	504763854
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504763854
IUPAC Name	2-phenylethyl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
INCHI	InChI=1S/C18H18O4/c1-21-17-9-7-15(13-16(17)19)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/b10-8+
InChIKey	LDEGDBUJVGNJEU-CSKARUKUSA-N
Smiles	COC1=C(C=C(C=C1)C=CC(=O)OCCC2=CC=CC=C2)O
Isomeric SMILES	COC1=C(C=C(C=C1)/C=C/C(=O)OCCC2=CC=CC=C2)O
PubChem CID	5468215
Molecular Weight	298.3

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

4 results found

Lot Number	Certificate Type	Date	Item
B2304703	Certificate of Analysis	Nov 10, 2023	P276401
B2304740	Certificate of Analysis	Nov 10, 2023	P276401
B2304731	Certificate of Analysis	Nov 10, 2023	P276401
B2304709	Certificate of Analysis	Nov 10, 2023	P276401

Chemical and Physical Properties

Solubility	Soluble in ethanol
Molecular Weight	298.300 g/mol
XLogP3	3.800
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	298.121 Da
Monoisotopic Mass	298.121 Da
Topological Polar Surface Area	55.800 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	360.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1

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