2-Acetamido-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
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Basic information
- CAS
64521-33-1- Standard SMILES
CC(=O)NC(=Cc1ccc(O)c(O)c1)C(=O)O- InChIKey
YWUBSKUJYNQQSE-UHFFFAOYSA-N- Molecular formula
- C11H11NO5
- Average molar mass
- 237.21 g/mol
- Monoisotopic mass
- 237.06372245
Names & identifiers
- Preferred name
- 2-Acetamido-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
- IUPAC
- 2-acetamido-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
- English name
- 2-ACETAMIN-3-(3,4-DIHYDROXYLPHENYL)-ACRYLICACID
- Molecular formula
- C11H11NO5
- Molecular weight
- 237.21
Names & synonyms
SCHEMBL11055554DTXSID50712005YWUBSKUJYNQQSE-UHFFFAOYSA-Nalpha-acetamido-3,4-dihydroxycinnamic acid2-Acetamido-3-(3,4-dihydroxyphenyl)prop-2-enoic acid2-ACETAMIN-3-(3,4-DIHYDROXYLPHENYL)-ACRYLICACID2-Propenoic acid, 2-(acetylamino)-3-(3,4-dihydroxyphenyl)-
Database identifiers
- CAS
64521-33-1- PubChem CID
- 54531357
- DTXSID
DTXSID50712005
Properties
Computed structural propertiesFilling in
- XLogP
- 0.5
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 339
Physicochemical properties
- Boiling point
- 580.2 · 580.2±50.0 °C(Predicted)
- Density
- 1.476 · 1.476±0.06 g/cm3(Predicted)
- pka
- 3.59 · 3.59±0.10(Predicted)
Related reactions
2 records
Compound notes
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