3-amino-5-{[2,3-bis(acetyloxy)propyl]carbamoyl}-2,4,6-triiodobenzoic acid

• ChemBase ID: 159871
• Molecular Formular: C15H15I3N2O7
• Molecular Mass: 716.00221
• Monoisotopic Mass: 715.80134483
• SMILES: c1(c(c(c(c(c1I)C(=O)NCC(COC(=O)C)OC(=O)C)I)N)I)C(=O)O
• Canonical SMILES: CC(=O)OC(CNC(=O)c1c(I)c(N)c(c(c1I)C(=O)O)I)COC(=O)C
• InChI: InChI=1S/C15H15I3N2O7/c1-5(21)26-4-7(27-6(2)22)3-20-14(23)8-10(16)9(15(24)25)12(18)13(19)11(8)17/h7H,3-4,19H2,1-2H3,(H,20,23)(H,24,25)
• InChIKey: ZNLVMZLCIIIYPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-{[2,3-bis(acetyloxy)propyl]carbamoyl}-2,4,6-triiodobenzoic acid
• IUPAC Traditional name: 3-amino-5-{[2,3-bis(acetyloxy)propyl]carbamoyl}-2,4,6-triiodobenzoic acid
• Synonyms: 3-Amino-5-[[[2,3-bis(acetyloxy)propyl]amino]carbonyl]-2,4,6-triiodo-benzoic Acid

Database IDs

• CAS Number: 122731-59-3
• PubChem SID: 162254006
• PubChem CID: 11767746

CALCULATED PROPERTIES

• Acid pKa: 2.98987
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.24916752
• LogD (pH = 7.4): -1.2512012
• Log P: 2.2248664
• Molar Refractivity: 122.635 cm^3
• Polarizability: 47.711597 Å^3
• Polar Surface Area: 145.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A601970

Intermediate in the preparation of Iopromide