3,5-Diiodo-L-tyrosine dihydrate

C₉H₁₃I₂NO₅CAS 312693-60-0469.01 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Phenol Primary amine

Properties

Molecular formula: C₉H₁₃I₂NO₅
Molar mass: 469.01 g/mol
Exact mass: 468.8883 Da
logP: -0.09Crippen estimate
Polar surface area: 146.6 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

312693-60-0

SMILES

C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N.O.O

InChIKey

YWAGQOOMOOUEGY-KLXURFKVSA-N

InChI

InChI=1S/C9H9I2NO3.2H2O/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15;;/h1-2,7,13H,3,12H2,(H,14,15);2*1H2/t7-;;/m0../s1

Weigh it out

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

Work with 3,5-Diiodo-L-tyrosine dihydrate

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.

3',5'-Diiodo-L-tyrosine300-39-0Anhydrous 3 5-Diiodo-L-tyrosine dihydrate 9818835-59-1

Similar compounds

(+-)-Thyroxine300-30-173 % similar (-)-Thyroxine51-48-973 % similar D-Thyroxine51-49-073 % similar Reverse triiodothyronine5817-39-065 % similar 3-Iodo-L-tyrosine70-78-064 % similar 3,5-Dibromo-L-tyrosine300-38-960 % similar Diiodothyronine1041-01-659 % similar Triiodothyronine6893-02-356 % similar

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

Elsewhere

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