D-Thyroxine

C₁₅H₁₁I₄NO₄CAS 51-49-0776.87 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ether Phenol Primary amine

Properties

Molecular formula: C₁₅H₁₁I₄NO₄
Molar mass: 776.87 g/mol
Exact mass: 776.6867 Da
Melting point: 229–230 °C (decomposes)
logP: 4.56Crippen estimate
Polar surface area: 92.8 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 5
Stereocentres: Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed95.1% of notifiers
H312 Harmful in contact with skin95.1% of notifiers
H332 Harmful if inhaled95.1% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

51-49-0

SMILES

N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O

InChIKey

XUIIKFGFIJCVMT-GFCCVEGCSA-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-/m1/s1

Weigh it out

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

Names and synonyms

7 names

D-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-
Thyroxine, D-
O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodo-D-tyrosine
Dextrothyroxine
D-T4
3,3′,5,5′-Tetraiodo-D-thyronine
(R)-2-Amino-3-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)propanoicacid

Work with D-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.

(-)-Thyroxine51-48-9Enantiomer (+-)-Thyroxine300-30-1Stereo not defined Levothyroxine sodium50809-32-0Salt, enantiomer Levothyroxine sodium55-03-8Salt, enantiomer L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, sodium salt, hydrate (1:1:?)25416-65-3Salt, enantiomer

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