CAS 35453-19-1

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Also known as: 35453-19-1, 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, 5-amino-2,4,6-triiodo-1,3-benzenedicarboxylic acid, 1,3-benzenedicarboxylic acid, 5-amino-2,4,6-triiodo-, 5-amino-2,4,6-iodoisophthalic acid, Mfcd00190167

Molecular Formula

C₈H₄I₃NO₄

Molecular Weight

558.83 g/mol

InChI Key

JEZJSNULLBSYHV-UHFFFAOYSA-N

FDA UNII

A17G990RT0

1 2D Structure

CAS 35453-19-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid

2.1.2 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)

2.1.3 InChI Key

JEZJSNULLBSYHV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1(=C(C(=C(C(=C1I)N)I)C(=O)O)I)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

A17G990RT0

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 35453-19-1

2. 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic Acid

3. 5-amino-2,4,6-triiodo-1,3-benzenedicarboxylic Acid

4. 1,3-benzenedicarboxylic Acid, 5-amino-2,4,6-triiodo-

5. 5-amino-2,4,6-iodoisophthalic Acid

6. Mfcd00190167

7. Isophthalic Acid, 5-amino-2,4,6-triiodo-

8. A17g990rt0

9. 2,4,6-triiodo-5-aminoisophthalic Acid

10. Unii-a17g990rt0

11. Einecs 252-575-4

12. 5-amino-2,4,6-triiodoisophthalicacid

13. 4b9h

14. Ec 252-575-4

15. Yswg562

16. Mls006011502

17. Schembl377437

18. Dtxsid10188969

19. Bcp13935

20. Zinc4806327

21. Stl290529

22. Akos005287314

23. Ac-8409

24. Cs-w022287

25. Iohexol Impurity K [ep Impurity]

26. As-12308

27. Smr002528285

28. Sy030125

29. Am20060610

30. Bb 0310408

31. Ft-0619972

32. 5-amino-2,4,6-triiodoisophthalic Acid, 95%

33. O11343

34. Sr-01000944807

35. Sr-01000944807-1

36. W-106670

37. Q27273489

38. F6782-3693

39. Z1270446351

40. 5-amino-2,4,6-triiodoisophthalic Acid, Analytical Standard

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₈H₄I₃NO₄
Molecular Weight	558.83 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	558.7275 g/mol
Monoisotopic Mass	558.7275 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	286
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1