2-Cyano-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Basic information
- CAS
118409-56-6- Standard SMILES
N#CC(=Cc1ccc(O)c(O)c1)C(=O)O- InChIKey
CJMWBHLWSMKFSM-UHFFFAOYSA-N- Molecular formula
- C10H7NO4
- Average molar mass
- 205.17 g/mol
- Monoisotopic mass
- 205.0375077
Names & identifiers
- Preferred name
- 2-Cyano-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
- IUPAC
- 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
- English name
- 2-Propenoic acid, 2-cyano-3-(3,4-dihydroxyphenyl)- (9CI)
- Molecular formula
- C10H7NO4
- Molecular weight
- 205.17
Names & synonyms
ag30118409-56-62-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoic acidTyrphostin AG30 (AG30)SCHEMBL5908882SCHEMBL29483469CJMWBHLWSMKFSM-UHFFFAOYSA-NDTXSID401381952alpha-cyano-3, 4-dihydroxycinnamic acidDB-2823602-Cyano-3-(3,4-dihydroxyphenyl)-2-propenoic acid2-Propenoic acid, 2-cyano-3-(3,4-dihydroxyphenyl)-
Show more names
2-Propenoic acid, 2-cyano-3-(3,4-dihydroxyphenyl)- (9CI)
Database identifiers
- CAS
118409-56-6- PubChem CID
- 2054
- DTXSID
DTXSID401381952
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 328
Physicochemical properties
- Melting point
- 224 · 224-225 °C (decomp)
- Boiling point
- 465.6 · 465.6±45.0 °C(Predicted)
- Density
- 1.559 · 1.559±0.06 g/cm3(Predicted)
- pka
- 0.81 · 0.81±0.10(Predicted)
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Related reactions
2 records
Compound notes
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