5-Amino-2,4,6-triiodoisophthalic Acid - CAS 35453-19-1

Catalog:	BB022645
Product Name:	5-Amino-2,4,6-triiodoisophthalic Acid
CAS:	35453-19-1
Synonyms:	5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid; 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid

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Computed Properties

IUPAC Name:	5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
Description:	5-Amino-2,4,6-triiodoisophthalic Acid (CAS# 35453-19-1) is an intermediate for nonionic iodinated X-ray contrast agents.
Molecular Weight:	558.84
Molecular Formula:	C8H4I3NO4
Canonical SMILES:	C1(=C(C(=C(C(=C1I)N)I)C(=O)O)I)C(=O)O
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)
InChI Key:	JEZJSNULLBSYHV-UHFFFAOYSA-N
Density:	3.053 g/cm³
MDL:	MFCD00190167
LogP:	3.06020

Publication Number	Title	Priority Date
CN-113200883-A	Preparation method of 5-amino-2, 4, 6-triiodo isophthalic acid	20210414
CN-113069558-A	Preparation and application of diagnosis and treatment integrated nanoprobe for rheumatoid arthritis	20210412
CN-112778151-A	Preparation method of 5-amino-2, 4, 6-triiodo-1, 3-phthalic acid impurity	20210303
CN-111606819-A	Preparation method of iodixanol hydrolysate	20200525
WO-2021211784-A2	Method of treating coronavirus infections	20200415

PMID	Publication Date	Title	Journal
21754083	20110401	5-Amino-2,4,6-triiodo-isophthalic acid-4,4'-bipyridine N,N'-dioxide-water (1/1/1)	Acta crystallographica. Section E, Structure reports online
22174908	20110101	A novel N-acetylglutamate synthase architecture revealed by the crystal structure of the bifunctional enzyme from Maricaulis maris	PloS one
21589461	20101113	4-(4-Pyrid-yl)pyridinium 3-amino-5-carb-oxy-2,4,6-triiodo-benzoate-5-amino-2,4,6-triiodo-isophthalic acid (1/1)	Acta crystallographica. Section E, Structure reports online
21588812	20101009	catena-Poly[[dipyridine-cadmium(II)]-μ-5-amino-2,4,6-triiodo-isophthalato]	Acta crystallographica. Section E, Structure reports online
19851024	20091001	How to get the magic triangle and the MAD triangle into your protein crystal	Acta crystallographica. Section F, Structural biology and crystallization communications

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GHS Hazard Statement:	H317 (59.72%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement:	P261, P272, P280, P285, P302+P352, P304+P341, P305+P351+P338, P310, P321, P333+P313, P342+P311, P363, and P501
Signal Word:	Danger

Complexity:	286
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	558.7275
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	558.7275
Rotatable Bond Count:	2
Topological Polar Surface Area:	101 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2