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

• ChemBase ID: 132434
• Molecular Formular: C11H10I3N2NaO5
• Molecular Mass: 653.91068
• Monoisotopic Mass: 653.76215971
• SMILES: CC(=O)Nc1c(c(c(c(c1I)NC(=O)C)I)C(=O)[O-])I.O.[Na+]
• Canonical SMILES: CC(=O)Nc1c(I)c(NC(=O)C)c(c(c1I)C(=O)[O-])I.O.[Na+]
• InChI: InChI=1S/C11H9I3N2O4.Na.H2O/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);;1H2/q;+1;/p-1
• InChIKey: ZZBYVHJZBJEHFI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,5-diacetamido-2,4,6-triiodobenzoate hydrate
• IUPAC Traditional name: sodium amidotrizoic acid(1-) hydrate
• Synonyms: 3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid, sodium salt; 3,5-Diacetamido-2,4,6-triiodobenzoic acid sodium salt; Sodium diatrizoate hydrate; 泛影酸 钠盐 水合物

Database IDs

• CAS Number: 737-31-5(anhydrous)
• Beilstein Number: 4082984
• PubChem SID: 24899607; 162226711
• PubChem CID: 25102448

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

Safety Information

• European Hazard Symbols: Harmful (Xn)
• Risk Statements: 42/43
• Safety Statements: 36
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H334
• GHS Precautionary statements: P261-P280-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0%