3,5-Bis(acetylamino)-2,6-diiodobenzoic acid
Basic information
- CAS
162193-53-5- Standard SMILES
CC(=O)Nc1cc(NC(C)=O)c(I)c(C(=O)O)c1I- InChIKey
FMBYKVSRFAJNHZ-UHFFFAOYSA-N- Molecular formula
- C11H10I2N2O4
- Average molar mass
- 488.02 g/mol
- Monoisotopic mass
- 487.873
Names & identifiers
- Preferred name
- 3,5-Bis(acetylamino)-2,6-diiodobenzoic acid
- IUPAC
- 3,5-diacetamido-2,6-diiodobenzoic acid
- English name
- 3,5-bis(acetylamino)-2,6-diiodobenzoic acid
- Molecular formula
- C11H10I2N2O4
- Molecular weight
- 488.02
Names & synonyms
3,5-diacetamido-2,6-diiodobenzoic acid162193-53-59K5G3OH9RM3,5-bis(acetylamino)-2,6-diiodoBenzoic acidUNII-9K5G3OH9RMBenzoic acid, 3,5-bis(acetylamino)-2,6-diiodo-Amidotrizoic acid dihydrate impurity C [EP]AMIDOTRIZOIC ACID DIHYDRATE IMPURITY C [EP IMPURITY]AMIDOTRIZOIC ACID DIHYDRATE IMPURITY C (EP IMPURITY)RefChem:198095Amidotrizoic acid dihydrate impurity C4-Deiodo-amidotrizoic Acid
Show more names
benzoate Impurityc.3,5-bis(acetylamino)-2,6-diiodobenzoicacid,Amidotrizoic Acid Impurity 3（Amidotrizoic Acid EP Impurity C）
Amidotrizoic Acid EP Impurity C2,6-diiodo-3,5-diacetamidobenzoic acidAmidotrizoic Acid Dihydrate - Impurity CDA-24827NS000030993,5-Bis(acetylamino)-2,6-diiodobenzoic Acid; 3,5-Diacetamido-2,6-diiodobenzoic Acid
Database identifiers
- CAS
162193-53-5- PubChem CID
- 5284542
- UNII
- 9K5G3OH9RM
- Nikkaji
- J644.926C
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 95.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 363
Physicochemical properties
- Melting point
- 266 · 266-268 °C(Solv: ethanol (64-17-5))
- Boiling point
- 593.3 · 593.3±50.0 °C(Predicted)
- Density
- 2.299 · 2.299±0.06 g/cm3(Predicted)
- solubility
- DMSO (Slightly), Methanol (Slightly, Heated)
- form
- Solid
- pka
- 1.1 · 1.10±0.10(Predicted)
- color
- Pale Brown to Light Brown
- FDA UNII
- 9 K5G3OH9RM · 9K5G3OH9RM
Chemistry & industry
Applications
Uses4-Deiodo-amidotrizoic Acid can be obtained from 3,5-Dinitrobenzenemethanol. It can also be used in biological study for quality environmental risk assessment of photolytic transformation products of iodinated X-ray contrast agent diatrizoic acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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