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

• ChemBase ID: 797688
• Molecular Formular: C10H9I3N2O4
• Molecular Mass: 601.90287
• Monoisotopic Mass: 601.76965078
• SMILES: c1(C(=O)O)c(c(c(c(c1I)C(=O)NCCO)I)N)I
• Canonical SMILES: OCCNC(=O)c1c(I)c(N)c(c(c1I)C(=O)O)I
• InChI: InChI=1S/C10H9I3N2O4/c11-5-3(9(17)15-1-2-16)6(12)8(14)7(13)4(5)10(18)19/h16H,1-2,14H2,(H,15,17)(H,18,19)
• InChIKey: WGLWRCXOMJLZME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodobenzoic acid
• IUPAC Traditional name: 3-amino-5-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodobenzoic acid
• Synonyms: 3-AMino-5-((2-hydroxyethyl)carbaMoyl)-2,4,6-triiodobenzoic acid

Database IDs

• CAS Number: 22871-58-5

CALCULATED PROPERTIES

• Acid pKa: 2.9898417
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.50107676
• LogD (pH = 7.4): -1.5031163
• Log P: 1.9729506
• Molar Refractivity: 98.3695 cm^3
• Polarizability: 37.57618 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%