| CAS Number | 909279-46-5 |
| Catalog Number | AG01CB59(AGN-PC-0WH5KW) |
| Chemical Name | 3-Chloro-3’,5,5’-triiodo-L-thyronine |
| IUPAC Name | (2S)-2-amino-3-[3-chloro-4-(4-hydroxy-3,5-diiodophenoxy)-5-iodophenyl]propanoic acid |
| InChI | InChI=1S/C15H11ClI3NO4/c16-8-1-6(3-12(20)15(22)23)2-11(19)14(8)24-7-4-9(17)13(21)10(18)5-7/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 |
| InChI Key | HWGVSMDUSKJICA-LBPRGKRZSA-N |
| Molecular Formula | C15H11ClI3NO4 |
| Molecular Weight | 685.4186 |
| SMILES | N[C@@H](Cc1cc(Cl)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O |
| UNII | CPY747550R |
| Synonyms | UNII-CPY747550R,
CPY747550R,
3-Monochlorotriiodothyronine,
monochlorotriiodothyronine,
909279-46-5,
Levothyroxine sodium impurity, monochlorotriiodothyronine- [USP],
(S)-2-Amino-3-(3-chloro-4-(4-hydroxy-3,5-diiodophenoxy)-5-iodophenyl),
Alanine, 3-(3-chloro-4-(4-hydroxy-3,5-diiodophenoxy)-5-iodophenyl)-, L-,
Levothyroxine Monochloro Impurity,
CS-O-16035,
|
| Complexity | 435 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 684.751g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 685.419g/mol |
| Monoisotopic Mass | 684.751g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 92.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number