3,3′-Diiodo-L-thyronine

C₁₅H₁₃I₂NO₄CAS 4604-41-5525.08 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ether Phenol Primary amine

Properties

Molecular formula: C₁₅H₁₃I₂NO₄
Molar mass: 525.08 g/mol
Exact mass: 524.8934 Da
Melting point: 198 °C (decomposes)
logP: 3.35Crippen estimate
Polar surface area: 92.8 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 5
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

4604-41-5

SMILES

N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O

InChIKey

CPCJBZABTUOGNM-LBPRGKRZSA-N

InChI

InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1

Weigh it out

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

Names and synonyms

5 names

L-Tyrosine, O-(4-hydroxy-3-iodophenyl)-3-iodo-
Alanine, 3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]-, L-
O-(4-Hydroxy-3-iodophenyl)-3-iodo-L-tyrosine
L-3,3′-Diiodothyronine
3,3'-Diiodo-L-thyronine

Work with 3,3′-Diiodo-L-thyronine

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

Similar compounds

Reverse triiodothyronine5817-39-077 % similar Triiodothyronine6893-02-377 % similar 3-Iodo-L-tyrosine70-78-077 % similar D-Dopa5796-17-858 % similar DOPA59-92-758 % similar Dl-dopa63-84-358 % similar 3-O-Methyldopa7636-26-256 % similar (+-)-Thyroxine300-30-156 % similar

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

Same formula

Diiodothyronine1041-01-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook