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Dihydrocaffeic acid

CAT: 0931-T0539-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T0539-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1078-61-1
Target
NO Synthase, Endogenous Metabolite, ROS, Antioxidant, p38 MAPK
Related Pathways
Immunology/Inflammation, Metabolism, Oxidation-Reduction, MAPK
Purity
0.9945
Bioactivity
Dihydrocaffeic acid is a metabolite of chlorogenic acid, a well-known antioxidant component with antioxidant, anti-Alzheimer's disease, neuroprotective, arousal and lipid-lowering effects.
Smiles
OC(=O)CCc1ccc(O)c(O)c1
Molecular Formula
C9H10O4
Molecular Weight
182.17
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Dihydrocaffeic Acid

3-(3,4-dihydroxyphenyl)propanoic acid is a monocarboxylic acid that is 3-phenylpropionic acid substituted by hydroxy groups at positions 3 and 4. Also known as dihydrocaffeic acid, it is a metabolite of caffeic acid and exhibits antioxidant activity. It has a role as an antioxidant and a human xenobiotic metabolite. It is functionally related to a 3-phenylpropionic acid. It is a conjugate acid of a 3-(3,4-dihydroxyphenyl)propanoate.

CAS Number1078-61-1
PubChem CID348154
IUPAC Name3-(3,4-dihydroxyphenyl)propanoic acid
Molecular FormulaC9H10O4
Molecular Weight182.17
XLogP-0.5
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity180
SMILES
C1=CC(=C(C=C1CCC(=O)O)O)O
InChI
InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
InChIKey
DZAUWHJDUNRCTF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dihydrocaffeic Acid
CAS: 1078-61-1
CID: 348154
Formula: C9H10O4
MW: 182.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight182.17
XLogP3-0.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass182.05790880
Monoisotopic Mass182.05790880
Topological Polar Surface Area77.8 Ų
Heavy Atom Count13
Formal Charge0
Complexity180
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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