Basic information
- CAS
1456-51-5- Standard SMILES
NC(=O)Cc1c(I)cc(I)c(CCC(=O)O)c1I- InChIKey
WVKMPQHDQHWOKE-UHFFFAOYSA-N- Molecular formula
- C11H10I3NO3
- Average molar mass
- 584.91 g/mol
- Monoisotopic mass
- 584.7795
Names & identifiers
- Preferred name
- Hydrocinnamic acid, 3-acetamido-2,4,6-triiodo-
- IUPAC
- 3-[3-(2-amino-2-oxoethyl)-2,4,6-triiodophenyl]propanoic acid
- English name
- 3-[3-(carbamoylmethyl)-2,4,6-triiodo-phenyl]propanoic acid
- Molecular formula
- C11H10I3NO3
- Molecular weight
- 584.92
Names & synonyms
1456-51-5HYDROCINNAMIC ACID, 3-ACETAMIDO-2,4,6-TRIIODO-BRN 27561873-Acetamido-2,4,6-triiodo-hydrocinnamic acidAcido 3-acetilamino-2,4,6-triiodofenilpropionico [Italian]DTXSID50163114Acido 3-acetilamino-2,4,6-triiodofenilpropionicoRefChem:348306DTXCID10856053-[3-(2-amino-2-oxoethyl)-2,4,6-triiodophenyl]propanoic acid3-[3-(CARBAMOYLMETHYL)-2,4,6-TRIIODO-PHENYL]PROPANOIC ACID3-[3-(Acetylamino)-2,4,6-triiodophenyl]propanoic acid
Database identifiers
- CAS
1456-51-5- PubChem CID
- 15082
- DTXSID
DTXSID50163114
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 80.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 327
Physicochemical properties
- Melting point
- 263 · 263-265 °C (decomp)
- Boiling point
- 591.746 · 591.746±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 2.514 · 2.514±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.477 · 4.477±0.13(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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