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

• ChemBase ID: 146114
• Molecular Formular: C15H13I3NNaO5
• Molecular Mass: 690.9706
• Monoisotopic Mass: 690.7825608
• SMILES: c1cc(c(cc1Oc1c(cc(cc1I)C[C@@H](C(=O)[O-])N)I)I)O.O.[Na+]
• Canonical SMILES: [O-]C(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)N.O.[Na+]
• InChI: InChI=1S/C15H12I3NO4.Na.H2O/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);;1H2/q;+1;/p-1/t12-;;/m0../s1
• InChIKey: IRGJMZGKFAPCCR-LTCKWSDVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate hydrate
• IUPAC Traditional name: sodium liothyronine(1-) hydrate
• Synonyms: 3,3′,5-Triiodo-L-thyronine sodium salt hydrate; 3,3′,5-三碘代-L-甲状腺原氨酸 钠盐 水合物

Database IDs

• CAS Number: 345957-19-9
• MDL Number: MFCD12546154
• PubChem SID: 162240313; 24900400
• PubChem CID: 23687509

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.)(lit.)
• Optical Rotation: [α]22/D +21.5°, c = 2 in 1 N HCl: ethanol, 1:2

Safety Information

• German water hazard class: 3
• Safety Statements: 22-24/25

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C15H11I3NO4 · Na · xH2O

DETAILS

Sigma Aldrich - T67407

Packaging
100, 250 mg in glass bottle