CAS 85-36-9 | Acetrizoic acid | CAS Number 85-36-9

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85-36-9 | Acetrizoic acid

CAS No: 85-36-9 Catalog No: AG003NNM MDL No:MFCD00016495

Product Description

Catalog Number:

AG003NNM

Chemical Name:

Acetrizoic acid

CAS Number:

85-36-9

Molecular Formula:

C9H6I3NO3

Molecular Weight:

556.8622

MDL Number:

MFCD00016495

IUPAC Name:

3-acetamido-2,4,6-triiodobenzoic acid

InChI:

InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)

InChI Key:

GNOGSFBXBWBTIG-UHFFFAOYSA-N

SMILES:

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

UNII:

24256BQV7M

NSC Number:

758681

Properties

Complexity:

300

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

556.748g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

556.864g/mol

Monoisotopic Mass:

556.748g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

66.4A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.6

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101
Comparative study: Endografine (diatrizoate), Vasurix polyvidone (acetrizoate), Dimer-X (iocarmate) and Hexabrix (ioxaglate) in hysterosalpingography.	Diagnostic imaging 19820101