Basic information
- CAS
51374-99-3- Standard SMILES
CCC(Cc1c(I)cc(I)c(NC(C)=O)c1I)C(=O)O- InChIKey
VIWQRTRTPHAESA-UHFFFAOYSA-N- Molecular formula
- C13H14I3NO3
- Average molar mass
- 612.97 g/mol
- Monoisotopic mass
- 612.8108
Names & identifiers
- Preferred name
- Hydrocinnamic acid, 3-acetamido-alpha-ethyl-2,4,6-triiodo-
- IUPAC
- 2-[(3-acetamido-2,4,6-triiodophenyl)methyl]butanoic acid
- English name
- 2-Ethyl-3-(3-acetylamino-2,4,6-triiodophenyl)propanoic acid
- Molecular formula
- C13H14I3NO3
- Molecular weight
- 612.97
Names & synonyms
N-Acetyliopanoic acidBRN 27674803-Acetamido-alpha-ethyl-2,4,6-triiodohydrocinnamic acid51374-99-3HYDROCINNAMIC ACID, 3-ACETAMIDO-alpha-ETHYL-2,4,6-TRIIODO-4-14-00-01741 (Beilstein Handbook Reference)RefChem:348307SCHEMBL19260214DTXSID909656742-({3-[(1-Hydroxyethylidene)amino]-2,4,6-triiodophenyl}methyl)butanoic acid2-Ethyl-3-(3-acetylamino-2,4,6-triiodophenyl)propanoic acidBenzenepropanoic acid, 3-(acetylamino)-α-ethyl-2,4,6-triiodo-
Database identifiers
- CAS
51374-99-3- PubChem CID
- 40001
- DTXSID
DTXSID90965674- Nikkaji
- J77.814A
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 367
Physicochemical properties
- Melting point
- 223 · 223-225 °C
- Boiling point
- 595.4 · 595.4±50.0 °C(Predicted)
- Density
- 2.303 · 2.303±0.06 g/cm3(Predicted)
- pka
- 4.52 · 4.52±0.19(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…