Iobenzamic Acid
Basic information
- CAS
3115-05-7- Standard SMILES
Nc1c(I)cc(I)c(C(=O)N(CCC(=O)O)c2ccccc2)c1I- InChIKey
FJYJNLIEGUTPIJ-UHFFFAOYSA-N- Molecular formula
- C16H13I3N2O3
- Average molar mass
- 662 g/mol
- Monoisotopic mass
- 661.80603628
Overview
Iobenzamic acid is an organic molecular entity.
Names & identifiers
- Preferred name
- Iobenzamic Acid
- IUPAC
- 3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid
- English name
- iobenzamic acid
- Molecular formula
- C16H13I3N2O3
- Molecular weight
- 662
Names & synonyms
Iobenzamic acidOsbil3115-05-7Acido iobenzamicoAcide iobenzamiqueDTXSID9057711N-(3-Amino-2,4,6-triiodobenzoyl)-N-phenyl-beta-alanineF72UWG2SWKAcidum iobenzamicumDTXCID0031500beta-ALANINE, N-(3-AMINO-2,4,6-TRIIODOBENZOYL)-N-PHENYL-RefChem:923484
Show more names
OrbilN-(3-Amino-2,4,6-triiodobenzoyl)-N-phenyl-β-alanineβ-Alanine, N-(3-amino-2,4,6-triiodobenzoyl)-N-phenyl-3-(N-(3-amino-2,4,6-triiodo-benzoyl)anilino)propionic acid3-[(3-azanyl-2,4,6-triiodo-phenyl)carbonyl-phenyl-amino]propanoic acid
V08AC053-(1-(3-amino-2,4,6-triiodophenyl)-N-phenylformamido)propanoic acid221-484-13-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acidBilibykOsbilandRazebilTracebil
Database identifiers
- CAS
3115-05-7- PubChem CID
- 18377
- DTXSID
DTXSID9057711- ChEMBL
CHEMBL2106317- ChEBI
CHEBI:31700- UNII
- F72UWG2SWK
- EC Number
- 221-484-1
- Nikkaji
- J3.399E
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 83.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 460
Physicochemical properties
- Melting point
- 133 · 133-134.5°
- Boiling point
- 702.8 · 702.8±60.0 °C(Predicted)
- Density
- 2.1751 · 2.1751 (estimate)
- pka
- 4.15 · 4.15±0.10(Predicted)
- color
- White or pale-yellow powder
- Water Solubility
- 115 mg/L · 115mg/L(temperature not stated)
- FDA UNII
- 72 UWG2SWK · F72UWG2SWK
- Toxicity
- 50 orally · LD50 orally in mice: 2.87 g/kg (Lindner)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 orally in mice: 2.87 g/kg (Lindner)
Chemistry & industry
Pharmacology
ATC Code
V - Various
QV - Various
MeSH Pharmacological ClassificationSubstances used to allow enhanced visualization of tissues.
Applications
UsesDiagnostic aid (radiopaque medium, cholecystographic).
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Iobenzamic acid is an organic molecular entity.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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