sodium 3,5-diacetamido-2,4,6-triiodobenzoate

• ChemBase ID: 102747
• Molecular Formular: C11H8I3N2NaO4
• Molecular Mass: 635.8954
• Monoisotopic Mass: 635.75159503
• SMILES: [Na+].CC(=O)Nc1c(I)c(NC(=O)C)c(I)c(C(=O)[O-])c1I
• Canonical SMILES: CC(=O)Nc1c(I)c(NC(=O)C)c(c(c1I)C(=O)[O-])I.[Na+]
• InChI: InChI=1S/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1
• InChIKey: ZEYOIOAKZLALAP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,5-diacetamido-2,4,6-triiodobenzoate
• IUPAC Traditional name: potassium amidotrizoic acid(1-)
• Synonyms: Sodium Amidotrizoate; 3,5-Diacetamido-2,4-6-Triiodobenzoic Acid Sodium Salt; Diatrizoic acid sodium salt; SODIUM DIATRIZOATE

Database IDs

• CAS Number: 737-31-5
• EC Number: 212-004-1
• PubChem SID: 162090203
• PubChem CID: 23672589

CALCULATED PROPERTIES

• Acid pKa: 2.16767
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22589728
• LogD (pH = 7.4): -0.627878
• Log P: 2.8930829
• Molar Refractivity: 113.9648 cm^3
• Polarizability: 38.874027 Å^3
• Polar Surface Area: 98.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 261-262°C (dec.)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• RTECS: DG6125000

Product Information

• Purity: ≥99%

DETAILS

MP Biomedicals - 02102908

Purity: 99+%
Crystalline