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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