chempirical

(-)-Thyroxine

C15H11I4NO4CAS 51-48-9776.87 g/mol

Open in Covalent MOL file
H2NIOIOHIIOOH
Aryl halideCarboxylic acidEtherPhenolPrimary amine

Properties

Molecular formula
C15H11I4NO4
Molar mass
776.87 g/mol
Exact mass
776.6867 Da
Melting point
235–236 °C (decomposes)
Water solubility
slightly soluble
logP
4.56Crippen estimate
Polar surface area
92.8 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Hazards

Danger
Irritant (GHS07)Health Hazard (GHS08)

Aggregated from 25 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P270, P280, P301+P317, P318, P319, P330, P405, P501

Identifiers

CAS number
51-48-9
SMILES
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey
XUIIKFGFIJCVMT-LBPRGKRZSA-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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

21 names · show all
  • L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-
  • Thyroxine, L-
  • O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine
  • Thyroxine
  • Tetraiodothyronine
  • L-Thyroxine
  • 3,3′,5,5′-Tetraiodo-L-thyronine
  • Levothyroxine
  • Thyroxin
  • THX
  • T4
  • T4 (Hormone)
  • Thyreoideum
  • L-Thyroxin
  • L-T4
  • Thyroxinal
  • Thyrax
  • NSC 36397
  • Henning
  • Levotiron
  • SK&F 1-6528

Work with (-)-Thyroxine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

D-Thyroxine51-49-0Enantiomer (+-)-Thyroxine300-30-1Stereo not defined Levothyroxine sodium50809-32-0Salt Levothyroxine sodium55-03-8Salt L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, sodium salt, hydrate (1:1:?)25416-65-3Salt

Similar compounds

3',5'-Diiodo-L-tyrosine300-39-079 % similar Diiodothyronine1041-01-675 % similar Reverse triiodothyronine5817-39-074 % similar Triiodothyronine6893-02-374 % similar 3 5-Diiodo-L-tyrosine dihydrate 9818835-59-173 % similar 3,5-Diiodo-L-tyrosine dihydrate312693-60-073 % similar Tetraiodothyroacetic acid67-30-159 % similar 3,3′-Diiodo-L-thyronine4604-41-556 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook