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3,5-Diiodo-L-thyronine (1041-01-6)

Identification
Name:3,5-Diiodo-L-thyronine
Synonyms:3,5-Diiodothyronine (VAN);L-Tyrosine, O- (4-hydroxyphenyl)-3,5-diiodo-;Diiodo-L-thyronine;L-Tyrosine, O-(4-hydroxyphenyl)-3,5-diiodo- (9CI);Alanine, 3-(4-(p-hydroxyphenoxy)-3,5-diiodophenyl)-, L- (8CI);2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodo-phenyl]propanoic acid;3,5-Diiodothyronine;L-3,5-Diiodothyronine;Diiodothyronine;(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodo-phenyl]propanoic acid;Alanine, 3-[4- (p-hydroxyphenoxy)-3,5-diiodophenyl]-, L-;3,5-Diiodi-L-thyronine;
CAS:1041-01-6
EINECS: 213-867-7
Molecular Formula: C15H13I2NO4
Molecular Weight: 525.08
InChI: InChI=1/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
Molecular Structure: (C15H13I2NO4) 3,5-Diiodothyronine (VAN);L-Tyrosine, O- (4-hydroxyphenyl)-3,5-diiodo-;Diiodo-L-thyronine;L-Tyrosine...
Properties
Density:2.095 g/cm3
Refractive index:1.726
Appearance:Off-white solid
Specification:

The IUPAC name of 3,5-Diiodothyronine is 2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid. With the CAS registry number 1041-01-6, it is also named as 3,5-Diiodo-L-thyronine. The product's categories are medicine intermediate; amino acids 13C, 2H, 15N; amino acids & derivatives; intermediates; labeling and diagnostics reagents. It is off-white solid which is used for the early detection and treatment of congenital or drug-induced hypothyroidism. Additionally, 3,5-Diiodothyronine is sealed in the container and stored at the temperature of 2-8 °C.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.78; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.28; (4)ACD/LogD (pH 7.4): 1.27; (5)ACD/BCF (pH 5.5): 1.4; (6)ACD/BCF (pH 7.4): 1.35; (7)ACD/KOC (pH 5.5): 8.62; (8)ACD/KOC (pH 7.4): 8.34; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.726; (13)Molar Refractivity: 99.63 cm3; (14)Molar Volume: 250.5 cm3; (15)Polarizability: 39.49×10-24 cm3; (16)Surface Tension: 71.6 dyne/cm; (17)Enthalpy of Vaporization: 88.56 kJ/mol; (18)Vapour Pressure: 2.39E-13 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Tautomer Count: 2; (21)Exact Mass: 524.893394; (22)MonoIsotopic Mass: 524.893394; (23)Topological Polar Surface Area: 92.8; (24)Heavy Atom Count: 22.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)C(N)Cc2cc(I)c(Oc1ccc(O)cc1)c(I)c2
2. InChI:InChI=1/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)

Storage Temperature: 2-8°C
Usage:Of interest for the early detection and treatment of congenital or drug-induced hypothyroidism.
Safety Data
Hazard Symbols Xn: Harmful
 

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