4-Hydroxy-2-mercapto-6-propylpyrimidine 4-Hydroxy-2-mercapto-6-propylpyrimidine

Structural formula

• 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:51-52-5

MDL number:MFCD00006041

EINECS number:200-103-2

RTECS number:YR1400000

BRN number:130039

PubChem number:24898446

Physical property data

1. Properties: White crystalline powder. Bitter taste.

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

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

4. Melting point (ºC): 218-221

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

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 temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

12. Saturated vapor pressure (kPa, 60ºC): Not determined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined Determined

16. Log 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: Very slightly soluble in water, slightly soluble in ethanol, ether, and chloroform. Easily soluble in ammonia test solution and sodium hydroxide solution.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 46.67

2. Molar volume (cm³/mol): 136.2

3. Isotonic specific volume (90.2K ): 375.4

4. Surface tension (dyne/cm): 57.6

5. Polarizability (10-24cm3): 18.50

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.8

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 17

6. Topological molecule polar surface area 73.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 223

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain chemical bond stereocenters Number of centers: 0

15. Number of covalent bond units: 1

Properties and stability

Use with caution by pregnant and lactating women. It should not be used in patients with nodular goiter combined with hyperthyroidism or thyroid cancer. Care must be taken when using sulfonamides, ammonia salicylic acid, phenylbutazone, vitamin B₁₂, tolasulin, sulfonylureas, barbiturates, etc. in combination. Avoid taking iodine before taking it.

Storage method

This product should be sealed and stored in a cool, dry place.

Synthesis method

It is obtained by the condensation of β-oxohexanoic acid ester and thiourea. It is also obtained by the condensation of butyryl ethyl acetate and thiourea.

Purpose

Antithyroid drugs. Used to combat hyperthyroidism, toxic goiter, or in preparation for thyroid surgery. Biochemical research.