Home > Compound List > Compound details
1217473-60-3 molecular structure
click picture or here to close

(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 and InChIs

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

Cite this record

CBID:142823 http://www.chembase.cn/molecule-142823.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo(1,2,3,4,5,6-13C6)phenyl]propanoic acid hydrochloride
IUPAC Traditional name
(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo(1,2,3,4,5,6-13C6)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
CAS Number
1217473-60-3
MDL Number
MFCD11973724
PubChem SID
162237049
PubChem CID
71310788

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
709611 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310788 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.30246884  H Acceptors
H Donor LogD (pH = 5.5) 2.798151 
LogD (pH = 7.4) 2.7648876  Log P 2.798505 
Molar Refractivity 113.4255 cm3 Polarizability 44.90148 Å3
Polar Surface Area 92.78 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+6 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
63-36/37/38-62 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335-H361 expand Show data source
GHS Precautionary statements
P261-P281-P305 + P351 + P338 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
95% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 693.33 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13C6C9H12I3NO4 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 709611 external link
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.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle