2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid

• ChemBase ID: 103572
• Molecular Formular: C15H12I3NO4
• Molecular Mass: 650.97349
• Monoisotopic Mass: 650.79005187
• SMILES: NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)N
• InChI: InChI=1S/C15H12I3NO4/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)
• InChIKey: AUYYCJSJGJYCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
• Synonyms: Liothyronine; o-(4-hydroxy-3-iodophenyl)-3,5-diiodophenyl alanine; 3,3',5-TRIIODO-L-THYRONINE

Database IDs

• CAS Number: 6893-02-3
• EC Number: 229-999-3
• PubChem SID: 162090757
• PubChem CID: 861

CALCULATED PROPERTIES

• Acid pKa: 0.30246884
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.798151
• LogD (pH = 7.4): 2.7648876
• Log P: 2.798505
• Molar Refractivity: 113.4255 cm^3
• Polarizability: 44.90148 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 236-237°C

Safety Information

• Storage Condition: 0°C
• RTECS: AY6750000

Product Information

• Purity: 95-98%

DETAILS

MP Biomedicals - 02152170

Free Acid
Crystalline
Purity: 95-98%