5-Amino-2,4,6-triiodo-1,3-benzenedicarboxylic acid

C₈H₄I₃NO₄CAS 35453-19-1558.84 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₈H₄I₃NO₄
Molar mass: 558.84 g/mol
Exact mass: 558.7274 Da
Melting point: 278–280 °C (decomposes)
logP: 2.48Crippen estimate
Polar surface area: 100.6 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 2

Hazards

Danger

H317 May cause an allergic skin reaction59.7% of notifiers
H318 Causes serious eye damage33.3% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled59.7% of notifiers

Aggregated from 72 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P354+P338, P317, P321, P333+P317, P342+P316, P362+P364, P403, P501

Identifiers

CAS number

35453-19-1

SMILES

Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I

InChIKey

JEZJSNULLBSYHV-UHFFFAOYSA-N

InChI

InChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

1,3-Benzenedicarboxylic acid, 5-amino-2,4,6-triiodo-
Isophthalic acid, 5-amino-2,4,6-triiodo-
5-Amino-2,4,6-triiodoisophthalic acid
2,4,6-Triiodo-5-aminoisophthalic acid

Work with 5-Amino-2,4,6-triiodo-1,3-benzenedicarboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Amino-2,4,6-triiodobenzoic acid3119-15-163 % similar 5-Amino-2,4,6-triiodo-1,3-benzenedicarbonyl dichloride37441-29-553 % similar 4-Amino-2,3,5,6-tetrafluorobenzoic acid944-43-448 % similar 2-Amino-3,4,5,6-tetrafluorobenzoic acid1765-42-047 % similar Diatrizoate117-96-446 % similar 4-Amino-3,5-diiodobenzoic acid2122-61-445 % similar 3,6-Dichloroanthranilic acid3032-32-444 % similar Diatrizoic acid dihydrate50978-11-542 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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