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

• ChemBase ID: 313034
• Molecular Formular: C15H11I3NNaO4
• Molecular Mass: 672.95532
• Monoisotopic Mass: 672.77199612
• SMILES: c1(Oc2cc(c(cc2)O)I)c(cc(cc1I)C[C@@H](C(=O)[O-])N)I.[Na+]
• Canonical SMILES: [O-]C(=O)[C@H](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/t12-;/m0./s1
• InChIKey: SBXXSUDPJJJJLC-YDALLXLXSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
• IUPAC Traditional name: sodium liothyronine(1-)
• Synonyms: Liothyronine Sodium

Database IDs

• CAS Number: 55-06-1

CALCULATED PROPERTIES

• Acid pKa: 0.30255273
• 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

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base