5-Bromouracil 5-Bromouracil

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:51-20-7

MDL number:MFCD00006017

EINECS number:200-084-0

RTECS number:YQ9060000

BRN number:127176

PubChem number:24851231

Physical property data

1. Properties: White crystalline powder.

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

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

4. Melting point (ºC): 293

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): Undetermined

10. Autoignition point or ignition 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. 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: Slightly soluble in water.

Toxicological data

1. Acute toxicity: rat abdominal LD50: 1700mg/kg; mouse abdominal LD50: 1400ma/kg; 2. Other multi-dose toxicity: dog oral TDLo: 5mg/kg/2W-I3, mutagenicity: mutation microorganismsTEST system : Bacteria – Salmonella typhimurium: 300mg/L mutated microorganismsTEST system: Bacteria – Escherichia coli: 10mg/L; DNA inhibitionTEST system: bacteria – Bacillus subtilis: 25mg/L; mutated microorganismsTEST system: bacteria – Klebsiella pneumoniae : 1mg/L; Mutation microorganismsTEST System: Microorganisms – not otherwise specified: 50mgL; Loss and non-disjunction of sex chromosomes: 1mg/L; Cytogenetic analysis: 10mg

Ecological data

None

Molecular structure data

1. Molar refractive index: 32.78

2. Molar volume (cm³/mol): 97.1

3. Isotonic specific volume (90.2K ): 264.1

4. Surface tension (dyne/cm): 54.6

5. Polarizability (10-24cm3): 12.99

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 9

6. Topological molecule polar surface area 58.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 199

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be kept sealed.

Synthesis method

Suspend L-alanine in a dioxane solution, perform an acylation reaction with tert-butoxycarbonyl azide to obtain a crude product, and then refine it by recrystallization.

Purpose

Used as a mutagen.