CAS 35453-19-1|5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid|5-Amino-2,4,6-triiodoisophthalic acid|5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid|5-氨基-2,4,6-三碘间苯二甲酸|5-Amino-2,4,6-t...

General Information

Structure

Molecular Formula

C₈H₄I₃NO₄

Molecular Mass

558.83507

Exact Mass

558.72745161

Charge

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)

InChIKey

JEZJSNULLBSYHV-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1c(I)c(C(=O)O)c(c(c1I)N)I

Isomeric Smiles

C(=O)(c1c(c(C(=O)O)c(c(c1I)N)I)I)O

Calculated Properties

JChem

Acid pKa

2.6549277

H Acceptors

H Donor

LogD (pH = 5.5)

-1.5337836

LogD (pH = 7.4)

-3.6543932

Log P

3.246319

Molar Refractivity

85.3583

Polarizability

32.922024

Polar Surface Area

100.62

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Names and Identifiers

IUPAC Traditional name

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

IUPAC name

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

Synonyms

5-Amino-2,4,6-triiodoisophthalic acid5-氨基-2,4,6-三碘间苯二甲酸5-Amino-2,4,6-triiodoisophthalic acid5-Amino-2,4,6-triiodo-1,3-benzenedicarboxylic Acid.5-Amino-2,4,6-triiodo-isophthalic Acid2,4,6-Triiodo-5-aminoisophthalic Acid5-Amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid5-氨基-2,4,6-三碘异邻苯二甲酸5-Amino-2,4,6-triiodo-1,3-benzenedicarboxylic Acid

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

CAS Number

MDL Number

EC Number