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

• ChemBase ID: 297198
• Molecular Formular: C15H11I3NNaO4
• Molecular Mass: 672.95532
• Monoisotopic Mass: 672.77199612
• SMILES: c1cc(c(cc1Oc1c(cc(cc1I)C[C@@H](C(=O)O[Na])N)I)I)O
• Canonical SMILES: [Na]OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)N
• 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: cytomel
• Synonyms: O-(4-Hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosinesodium salt; Liothyronin sodium salt; 3,3',5-Triiodo-L-thyronine sodium salt

Database IDs

• CAS Number: 55-06-1
• EC Number: 200-223-5
• MDL Number: MFCD00002594
• PubChem SID: 180682729
• PubChem CID: 23666110

CALCULATED PROPERTIES

• Acid pKa: 8.556811
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0635448
• LogD (pH = 7.4): 5.4023933
• Log P: 5.4292793
• Molar Refractivity: 112.4979 cm^3
• Polarizability: 46.781105 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 203-206°C
• Optical Rotation: +20 (c=1 in 1M HCl/EtOH 1:4)

Safety Information

• RTECS: YP2836500
• European Hazard Symbols: X
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A

Product Information

• Purity: 95%