N-Coumaroyldopamine
Basic information
- CAS
103188-46-1- Standard SMILES
O=C(/C=C/c1ccc(O)cc1)NCCc1ccc(O)c(O)c1- InChIKey
KZUJJPCTENPKOE-XBXARRHUSA-N- Molecular formula
- C17H17NO4
- Average molar mass
- 299.32 g/mol
- Monoisotopic mass
- 299.11575802
Overview
structure in first source
Names & identifiers
- Preferred name
- N-Coumaroyldopamine
- IUPAC
- (E)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
- English name
- (e)-n-(2-(3,4-dihydroxyphenyl)ethyl)-3-(4-hydroxyphenyl)-2-propenaMide
- Molecular formula
- C17H17NO4
- Molecular weight
- 299.32
Names & synonyms
103188-46-1n-coumaroyldopaminetrans-4-CoumaroyldopamineN-p-Coumaroyldopaminep-coumaroyldopamineHBC0Y4WZ56(2E)-N-(2-(3,4-Dihydroxyphenyl)ethyl)-3-(4-hydroxyphenyl)-2-propenamideRefChem:42615(E)-N-(3,4-Dihydroxyphenethyl)-3-(4-hydroxyphenyl)acrylamide(E)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamideCHEMBL2296788(2E)-N-[2-(3,4-DIHYDROXYPHENYL)ETHYL]-3-(4-HYDROXYPHENYL)PROP-2-ENAMIDE
Show more names
CoumaryldopamineN-(3,4-dihydroxyphenethyl)-3-(4-hydroxyphenyl)acrylamide(2E)-N-[2-(3,4-Dihydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)acrylaMide(e)-n-(2-(3,4-dihydroxyphenyi)ethyl)-3-(4-hydroxyphenyl)-2-propenaMide(E)-N-(2-(3,4-dihydroxyphenyl)ethyl)-3-(3,4-dihydroxyphenyl)acrylamide
UNII-HBC0Y4WZ56SCHEMBL24305785SCHEMBL41755664DTXSID50469749IDC15173BDBM50634022MFCD17129089(e)-n-(2-(3,4-dihydroxyphenyl)ethyl)-3-(4-hydroxyphenyl)-2-propenaMide
Database identifiers
- CAS
103188-46-1- PubChem CID
- 11630793
- DTXSID
DTXSID50469749- ChEMBL
CHEMBL2296788- UNII
- HBC0Y4WZ56
- Nikkaji
- J3.062.654K、J466.385C
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 89.8 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 377
Physicochemical properties
- Melting point
- 163 · 163-166 °C
- Boiling point
- 636.8 · 636.8±55.0 °C(Predicted)
- Density
- 1.381 · 1.381
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 9.77 · 9.77±0.26(Predicted)
- FDA UNII
- 0 Y4WZ56 · HBC0Y4WZ56
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesN-Coumaroyl Dopamine inhibits the synthesis of prostaglandins and leukotrienes in vitro.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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