Structural formula

Physical competition number	014Y
Molecular formula	C15H11I4NO4
Molecular weight	776.87
label	O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-D-tyrosine, dextrothyroxine, 3,3′,5,5′-Tetraiodo-D-thyronine, 3-[4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-D-alanine

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:51-49-0

MDL number:MFCD00063056

EINECS number:200-102-7

RTECS number:None

BRN number:2954910

PubChem ID:None

Physical property data

1. Properties: crystalline.

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): Not determined

5. Boiling point (ºC, normal pressure): Not determined

6. Boiling point (ºC, 5.2kPa): Not determined Determined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): [α ]₅₄₆²¹ +2.97° (0.74g dissolved in 6g 0.5mol/L sodium hydroxide + 14g ethanol)

10. Autoignition point or ignition Combustion temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Logarithmic value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 125.44

2. Molar volume (cm³/mol): 294.7

3. Isotonic specific volume (90.2K ): 880.4

4. Surface tension (dyne/cm): 79.6

5. Polarizability (10-24cm3): 49.73

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.4

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: 2

6. Topological molecule polar surface area 92.8

7. Number of heavy atoms: 24

8. Surface charge: 0

9. Complexity: 420

10.�Number of �� isotope atoms: 0

11. Determined number of atomic stereocenters: 1

12. Uncertain number of atomic stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Sensitive to light. Decomposes at 237°C. The physiological activity of D-thyroxine is very low.

Storage method

Should be sealed with argon and stored in a cool, dry place away from light

Synthesis method

Can be extracted from animal thyroid glands. It can be prepared from 3,5-diiodo-L-tyrosine.

Purpose

Biochemical research.

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