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

• ChemBase ID: 108507
• Molecular Formular: C9H6I3NO3
• Molecular Mass: 556.86225
• Monoisotopic Mass: 556.74818706
• SMILES: CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I
• Canonical SMILES: CC(=O)Nc1c(I)cc(c(c1I)C(=O)O)I
• 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)
• InChIKey: GNOGSFBXBWBTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-2,4,6-triiodobenzoic acid
• IUPAC Traditional name: acetrizoic acid
• Synonyms: 3-ACETAMINO-2,4,6-TRIIODOBENZOIC ACID

Database IDs

• CAS Number: 85-36-9
• EC Number: 201-600-7
• PubChem SID: 162095491
• PubChem CID: 6806

CALCULATED PROPERTIES

• Acid pKa: 2.326639
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.64021724
• LogD (pH = 7.4): 0.13813518
• Log P: 3.6553726
• Molar Refractivity: 88.2647 cm^3
• Polarizability: 34.05387 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: DG0887000

DETAILS

MP Biomedicals - 05207629

MP Biomedicals Rare Chemical collection