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

• ChemBase ID: 142824
• Molecular Formular: C15H13ClI3NO4
• Molecular Mass: 693.39035903
• Monoisotopic Mass: 692.78685861
• SMILES: c1cc(c(cc1C[C@@H](C(=O)O)N)I)O[13c]1[13cH][13c]([13c]([13c]([13cH]1)I)O)I.Cl
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(c(c1)I)O[13c]1[13cH][13c](I)[13c]([13c]([13cH]1)I)O)N.Cl
• InChI: InChI=1S/C15H12I3NO4.ClH/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8;/h1-3,5-6,12,20H,4,19H2,(H,21,22);1H/t12-;/m0./s1/i5+1,6+1,8+1,10+1,11+1,14+1
• InChIKey: YCBXNJGXKMWFLL-UKPPHBCASA-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-iodophenyl}propanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-amino-3-{4-[4-hydroxy-3,5-diiodo(1,2,3,4,5,6-^1^3C₆)phenoxy]-3-iodophenyl}propanoic acid hydrochloride
• Synonyms: Reverse T3-13C6 hydrochloride; 3,3′,5′-Triiodothyronine-(diiodophenyl-13C6) hydrochloride; 反 T3-13C6 盐酸盐; 3,3′,5′-三碘甲状腺氨酸-二碘苯基-13C6（反 T3） 盐酸盐

Database IDs

• CAS Number: 1217676-14-6
• MDL Number: MFCD17015239
• PubChem SID: 162237050
• PubChem CID: 71310790

CALCULATED PROPERTIES

• Acid pKa: 0.7172853
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.79367
• LogD (pH = 7.4): 2.5180905
• Log P: 2.7982569
• Molar Refractivity: 113.4255 cm^3
• Polarizability: 44.901867 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: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• 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 - 709719

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.