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Ethyl caffeate

CAT: 0013-GTR19158647-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19158647-01Size:100 mg
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Description
Ethyl caffeate has anti-inflammatory activity. Ethyl caffeate may as a promising natural compound for future application in chronic liver disease. Ethyl caffeate is a potent chemopreventive compound against skin carcinogenesis caused by solar UV exposure. Ethyl caffeate is the high-resolution structures of representative inhibitors in complex with human pancreatic α-amylase. Ethyl caffeate strongly inhibits neoplastic transformation of JB6 Cl41 cells without toxicity. PI3K, ERK1/2, and p38 kinase activities were suppressed by direct binding with HOEC in vitro.
CAS Number
66648-50-8
Purity
>98% (HPLC)
Smiles
CCOC (=O) C=CC1=CC (=C (C=C1) O) O
Molecular Formula
C11H12O4
Molecular Weight
208.21
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Ethyl Caffeate

Ethyl trans-caffeate is an ethyl ester resulting from the formal condensation of the carboxy group of trans-caffeic acid with ethanol. It has a role as an antineoplastic agent and an anti-inflammatory agent. It is an ethyl ester and an alkyl caffeate ester. It is functionally related to a trans-caffeic acid.

CAS Number66648-50-8
PubChem CID5317238
IUPAC Nameethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular FormulaC11H12O4
Molecular Weight208.21
XLogP2.6
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity237
SMILES
CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+
InChIKey
WDKYDMULARNCIS-GQCTYLIASA-N
Chemical Structure
2D Structure
2D structure of Ethyl Caffeate
CAS: 66648-50-8
CID: 5317238
Formula: C11H12O4
MW: 208.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight208.21
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass208.07355886
Monoisotopic Mass208.07355886
Topological Polar Surface Area66.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity237
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T5681-01ETHYL CAFFEATE
T3S0013-01Ethyl trans-caffeate
M20310-01ETHYL CAFFEATE b
HY-N6966R-01Ethyl Caffeate (Standard)
HY-N2202Vitexin caffeate
HY-N8434-01Cinnamyl caffeate
380726Lupeol caffeate
TBZ2764Phenethyl caffeate
TB03232Octadecyl caffeate
sc-506024Eicosanyl caffeate

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