Basic information
- CAS
21766-53-0- Standard SMILES
CCC(Cc1c(I)cc(I)c(N2CCCC2=O)c1I)C(=O)O- InChIKey
MJGWMPWEXXUAPD-UHFFFAOYSA-N- Molecular formula
- C15H16I3NO3
- Average molar mass
- 639.01 g/mol
- Monoisotopic mass
- 638.8264
Overview
structure
Names & identifiers
- Preferred name
- Iolidonic Acid
- IUPAC
- 2-[[2,4,6-triiodo-3-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanoic acid
- English name
- Iolidonic acid
- Molecular formula
- C15H16I3NO3
- Molecular weight
- 639.01
Names & synonyms
Iolidonic acidAcido iolidonico21766-53-0Acide iolidoniqueB1H5V6OZSEAcidum iolidonicum2'-Ethyl-3-(N-(2-oxopyrrolidinyl))-2,4,6-triiodo-3'-phenylpropionic acidRefChem:1485862-[[2,4,6-triiodo-3-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanoic acidIolidonic acid [INN]UNII-B1H5V6OZSEAcide iolidonique [French]
Show more names
Iolidonicα-Ethyl-2,4,6-triiodo-3-(2-oxopyrrolidin-1-yl)hydrocinnamic acidBenzenepropanoic acid, α-ethyl-2,4,6-triiodo-3-(2-oxo-1-pyrrolidinyl)-
SCHEMBL2110121Acide iolidonique [INN-French]Acido iolidonico [INN-Spanish]Acidum iolidonicum [INN-Latin]CHEMBL2105003Acido iolidonico [Latin,Spanish]B8560NS00123465
Database identifiers
- CAS
21766-53-0- PubChem CID
- 30828
- ChEMBL
CHEMBL2105003- UNII
- B1H5V6OZSE
- Nikkaji
- J11.158I
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 434
Physicochemical properties
- Boiling point
- 675.7 · 675.7±55.0 °C(Predicted)
- Density
- 2.249 · 2.249±0.06 g/cm3(Predicted)
- pka
- 4.53 · 4.53±0.19(Predicted)
- FDA UNII
- 1 H5V6OZSE · B1H5V6OZSE
Chemistry & industry
Suppliers4 total
2A PharmaChem USA[email protected]
Leancare Ltd.[email protected]
Lanospharma Laboratories Co.,Ltd13440048448 · [email protected]
3B Scientific Corporation[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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