3-amino-5-[(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoic acid

• ChemBase ID: 160007
• Molecular Formular: C11H11I3N2O5
• Molecular Mass: 631.92885
• Monoisotopic Mass: 631.78021546
• SMILES: c1(c(c(c(c(c1I)C(=O)NCC(CO)O)I)N)I)C(=O)O
• Canonical SMILES: OCC(CNC(=O)c1c(I)c(N)c(c(c1I)C(=O)O)I)O
• InChI: InChI=1S/C11H11I3N2O5/c12-6-4(10(19)16-1-3(18)2-17)7(13)9(15)8(14)5(6)11(20)21/h3,17-18H,1-2,15H2,(H,16,19)(H,20,21)
• InChIKey: URFBLIYCWAORDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-[(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoic acid
• IUPAC Traditional name: 3-amino-5-[(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoic acid
• Synonyms: 3-Amino-5-[[(2,3-dihydroxypropyl)amino]carbonyl]-2,4,6-triiodo-benzoic Acid; 5-Amino-N-(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide Acid

Database IDs

• CAS Number: 111453-32-8
• PubChem SID: 162254142
• PubChem CID: 11828334

CALCULATED PROPERTIES

• Acid pKa: 2.9899545
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.1314156
• LogD (pH = 7.4): -2.1334517
• Log P: 1.3426156
• Molar Refractivity: 104.332 cm^3
• Polarizability: 40.081215 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A604865

Intermediate in the preparation of Iopromide.