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

• ChemBase ID: 142823
• Molecular Formular: C15H13ClI3NO4
• Molecular Mass: 693.39035903
• Monoisotopic Mass: 692.78685861
• SMILES: c1cc(c(cc1O[13c]1[13c]([13cH][13c]([13cH][13c]1I)C[C@@H](C(=O)O)N)I)I)O.Cl
• Canonical SMILES: OC(=O)[C@H](C[13c]1[13cH][13c](I)[13c]([13c]([13cH]1)I)Oc1ccc(c(c1)I)O)N.Cl
• InChI: InChI=1S/C15H12I3NO4.ClH/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);1H/t12-;/m0./s1/i3+1,4+1,7+1,10+1,11+1,14+1
• InChIKey: HFEMPWKWYHWPQX-JHEBROADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo(1,2,3,4,5,6-^1^3C₆)phenyl]propanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo(1,2,3,4,5,6-^1^3C₆)phenyl]propanoic acid hydrochloride
• Synonyms: L-Liothyronine13C6 hydrochloride; T3-13C6 hydrochloride; 3,3′,5-Triiodothyronine-(tyrosine ring-13C6) hydrochloride; L-三碘甲状腺氨酸?13C6 盐酸盐; T3-13C6 盐酸盐; 3,3′,5-三碘甲状腺氨酸-酪氨酸环-13C6 (T3) 盐酸盐

Database IDs

• CAS Number: 1217473-60-3
• MDL Number: MFCD11973724
• PubChem SID: 162237049
• PubChem CID: 71310788

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

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 63-36/37/38-62
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H361
• GHS Precautionary statements: P261-P281-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 693.33 by atom % calculation
• Empirical Formula (Hill Notation): 13C6C9H12I3NO4 · HCl

DETAILS

Sigma Aldrich - 709611

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.