-
Name
D-Thyroxine
- EINECS 200-102-7
- CAS No. 51-49-0
- Density 2.635g/cm3
- Solubility
- Melting Point 225 °C
- Formula C15H11I4NO4
- Boiling Point 576.3 °C at 760 mmHg
- Molecular Weight 776.875
- Flash Point 302.3°C
- Transport Information
- Appearance Cream solid.
- Safety 36/37-36-22
- Risk Codes 20/21/22-40
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Molecular Structure
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Hazard Symbols
Xn
- Synonyms Thyroxine,D- (8CI);3,3',5,5'-Tetraiodo-D-thyronine;D-T4;D-Thyroxine;Dextrothyroxine;
- PSA 92.78000
- LogP 5.25760
D-Thyroxine Specification
The D-Thyroxine with the cas number 51-49-0 is also called D-Tyrosine,O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-. The IUPAC name is (2R)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid. Its EINECS registry number is 200-102-7. The molecular formula is C15H11I4NO4. It should be stored at 2-8°C.
The properties of the chemical are: (1)ACD/LogP: 5.93; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.41; (4)ACD/LogD (pH 7.4): 2.91; (5)ACD/BCF (pH 5.5): 57.67; (6)ACD/BCF (pH 7.4): 18.3; (7)ACD/KOC (pH 5.5): 122.37; (8)ACD/KOC (pH 7.4): 38.83; (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: 1.795; (14)Molar Refractivity: 125.44 cm3; (15)Molar Volume: 294.7 cm3; (16)Polarizability: 49.73×10-24cm3; (17)Surface Tension: 79.6 dyne/cm; (18)Enthalpy of Vaporization: 90.78 kJ/mol; (19)Vapour Pressure: 4.02×10-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@H](N)Cc2cc(I)c(Oc1cc(I)c(O)c(I)c1)c(I)c2
(2)InChI: InChI=1/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
(3)InChIKey: XUIIKFGFIJCVMT-GFCCVEGCBC
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