N-[3-(Acetylamino)-2,4,6-Triiodo-5-(Methylaminocarbonyl)Benzoyl]-beta-Alanine
[CAS# 49755-81-9]

Identification

• Name: N-[3-(Acetylamino)-2,4,6-Triiodo-5-(Methylaminocarbonyl)Benzoyl]-beta-Alanine
• Synonyms: 3-[[[3-Acetamido-2,4,6-Triiodo-5-(Methylcarbamoyl)Phenyl]-Oxomethyl]Amino]Propanoic Acid; 3-[[3-Acetamido-2,4,6-Triiodo-5-(Methylcarbamoyl)Benzoyl]Amino]Propionic Acid; 3-[[3-Acetamido-2,4,6-Triiodo-5-(Methylcarbamoyl)Phenyl]Carbonylamino]Propanoic Acid
• Molecular Formula: C₁₄H₁₄I₃N₃O₅
• Molecular Weight: 685.00
• CAS Registry Number: 49755-81-9
• SMILES: C(NC(C1=C(C(=C(C(=C1I)NC(C)=O)I)C(NC)=O)I)=O)CC(O)=O
• InChI: 1S/C14H14I3N3O5/c1-5(21)20-12-10(16)7(13(24)18-2)9(15)8(11(12)17)14(25)19-4-3-6(22)23/h3-4H2,1-2H3,(H,18,24)(H,19,25)(H,20,21)(H,22,23)
• InChIKey: PGMIGSJOVKTOBC-UHFFFAOYSA-N

Properties

• Density: 2.306g/cm³ (Cal.)
• Boiling point: 597.169°C at 760 mmHg (Cal.)
• Flash point: 314.956°C (Cal.)