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

• ChemBase ID: 70661
• Molecular Formular: C8H4I3NO4
• Molecular Mass: 558.83507
• Monoisotopic Mass: 558.72745161
• SMILES: C(=O)(c1c(c(C(=O)O)c(c(c1I)N)I)I)O
• Canonical SMILES: OC(=O)c1c(I)c(C(=O)O)c(c(c1I)N)I
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
• Synonyms: 5-Amino-2,4,6-triiodoisophthalic acid; 5-Amino-2,4,6-triiodoisophthalic acid; 5-Amino-2,4,6-triiodo-1,3-benzenedicarboxylic Acid; 5-Amino-2,4,6-triiodo-isophthalic Acid; 2,4,6-Triiodo-5-aminoisophthalic Acid; 5-Amino-2,4,6-triiodo-1,3-benzenedicarboxylic 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-氨基-2,4,6-三碘异邻苯二甲酸

Database IDs

• CAS Number: 35453-19-1
• EC Number: 252-575-4
• MDL Number: MFCD00190167
• PubChem SID: 162036374; 24868118
• PubChem CID: 3015783

CALCULATED PROPERTIES

• Acid pKa: 2.6549277
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5337836
• LogD (pH = 7.4): -3.6543932
• Log P: 3.246319
• Molar Refractivity: 85.3583 cm^3
• Polarizability: 32.922024 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Beige Solid
• Melting Point: >235°C (dec.); 265-270 °C(lit.); 265-270°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 42/43
• Safety Statements: 22-24-37-45; 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H317; H334-H317
• GHS Precautionary statements: P280; P285-P261-P280-P302+P352-P321-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Impurities: <5% water
• Linear Formula: H2NC6I3-1,3-(CO2H)2

DETAILS

Sigma Aldrich - 444367

Packaging
50 g in glass bottle

Toronto Research Chemicals - A630810

Intermediate for nonionic iodinated X-ray contrast agents.