L-Tyrosine,O-(4-hydroxy-3-iodophenyl)-3-iodo- (4604-41-5)

The 3,3'-Diiodo-L-thyronine, with the CAS registry number 4604-41-5 and EINECS registry number 225-005-7, has the systematic name of O-(4-hydroxy-3-iodophenyl)-3-iodo-L-tyrosine. It belongs to the following product categories: Amino Acids & Derivatives; Labeling and Diagnostics Reagents. And the molecular formula of the chemical is C₁₅H₁₃I₂NO₄.

The characteristics of this chemical are as followings: (1)ACD/LogP: 4.55; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.05; (4)ACD/LogD (pH 7.4): 2.01; (5)ACD/BCF (pH 5.5): 5.3; (6)ACD/BCF (pH 7.4): 4.86; (7)ACD/KOC (pH 5.5): 22.39; (8)ACD/KOC (pH 7.4): 20.51; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 48 Å²; (13)Index of Refraction: 1.726; (14)Molar Refractivity: 99.63 cm³; (15)Molar Volume: 250.5 cm³; (16)Polarizability: 39.49×10^-24cm³; (17)Surface Tension: 71.6 dyne/cm; (18)Density: 2.095 g/cm³; (19)Flash Point: 268.7 °C; (20)Enthalpy of Vaporization: 83.56 kJ/mol; (21)Boiling Point: 520.7 °C at 760 mmHg; (22)Vapour Pressure: 1.14E-11 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)[C@@H](N)Cc2ccc(Oc1cc(I)c(O)cc1)c(I)c2
(2)InChI: InChI=1/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
(3)InChIKey: CPCJBZABTUOGNM-LBPRGKRZBB