sodium 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate

• ChemBase ID: 103573
• Molecular Formular: C15H11I3NNaO4
• Molecular Mass: 672.95532
• Monoisotopic Mass: 672.77199612
• SMILES: [Na+].NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C(Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)N.[Na+]
• InChI: InChI=1S/C15H12I3NO4.Na/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;/h1-4,6,12,20H,5,19H2,(H,21,22);/q;+1/p-1
• InChIKey: SBXXSUDPJJJJLC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
• IUPAC Traditional name: potassium 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
• Synonyms: Liothyronine; O-(4-Hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine sodium salt; 3,3',5-TRIIODO-L-THYRONINE; 3,3',5-TRIIODO-L-THYRONINE SODIUM SALT γ-IRRADIATED; Liothyronine sodium; Sodium L-triiodothyronine; Cytobin; Cytomine; Cytomel; Cynomel; Tertroxin; Triothyrone; 3,3',5-TRIIODO-L-THYRONINE SODIUM SALT

Database IDs

• CAS Number: 55-06-1
• EC Number: 200-223-5
• PubChem SID: 162090424
• PubChem CID: 16760684

CALCULATED PROPERTIES

• Acid pKa: 0.30246884
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.798151
• LogD (pH = 7.4): 2.7648876
• Log P: 2.798505
• Molar Refractivity: 124.2626 cm^3
• Polarizability: 44.781998 Å^3
• Polar Surface Area: 95.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 205°C (dec.)

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 95-98%

DETAILS

MP Biomedicals - 02194584

Cell Culture Reagent
γ-Irradiated
Sodium Salt
Crystalline
Purity: 95-98%

MP Biomedicals - 02194585

Cell Culture Reagent
Sodium salt
Crystalline
Purity: 95-98%

MP Biomedicals - 02152171

Sodium Salt
Crystalline
Purity: 95-98%