(2S)-2-amino-3-{4-[4-hydroxy-3,5-diiodo(1,2,3,4,5,6-13C6)phenoxy]-3,5-diiodo(1,2,3,4,5,6-13C6)phenyl}propanoic acid

• ChemBase ID: 136338
• Molecular Formular: C15H11I4NO4
• Molecular Mass: 788.78187806
• Monoisotopic Mass: 788.72695789
• SMILES: [13cH]1[13c]([13cH][13c]([13c]([13c]1I)O[13c]1[13cH][13c]([13c]([13c]([13cH]1)I)O)I)I)C[C@@H](C(=O)O)N
• Canonical SMILES: OC(=O)[C@H](C[13c]1[13cH][13c](I)[13c]([13c]([13cH]1)I)O[13c]1[13cH][13c](I)[13c]([13c]([13cH]1)I)O)N
• InChI: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1/i1+1,2+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,13+1,14+1
• InChIKey: XUIIKFGFIJCVMT-HTYRUWRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-{4-[4-hydroxy-3,5-diiodo(1,2,3,4,5,6-^1^3C₆)phenoxy]-3,5-diiodo(1,2,3,4,5,6-^1^3C₆)phenyl}propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-{4-[4-hydroxy-3,5-diiodo(1,2,3,4,5,6-^1^3C₆)phenoxy]-3,5-diiodo(1,2,3,4,5,6-^1^3C₆)phenyl}propanoic acid
• Synonyms: 3,3′,5,5′′-Tetraiodo-L-thyronine-13C12; 3-[4-(4-Hydroxy-3,5-diiodophenoxy-13C6)-3,5-diiodophenyl-13C6]-L-alanine; T4-(ring-13C12); L-Thyroxine-(ring-13C12)

Database IDs

• MDL Number: MFCD18427906
• PubChem SID: 162230608
• PubChem CID: 71309743

CALCULATED PROPERTIES

• Acid pKa: 0.27336746
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.722463
• LogD (pH = 7.4): 3.4409168
• Log P: 3.727307
• Molar Refractivity: 126.788 cm^3
• Polarizability: 50.46104 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 223 °C ((dec.))(lit.)
• Mass Shift: M+12

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 788.66 by atom % calculation
• Linear Formula: HO13C6H2(I)2O13C6H2(I)2CH2CH(NH2)CO2H

DETAILS

Sigma Aldrich - 699594

Other Notes
Bulk stock may be available for this product. Please contact the Stable Isotope Customer Service Group for pricing, availability and packaging at 937-859-1808 (1-800-448-9760 for US & Canada) or email us at isosales@sial.com
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.