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:51-65-0

MDL number:MFCD00002600

EINECS number:200-113-7

RTECS number:AY6315000

BRN number:29338793

PubChem number:24894885

Physical property data

1. Properties: white crystal.

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

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

4. Melting point (oC): 263~264℃ (253~255℃) decomposes.

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 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: Soluble in acetic acid and alkali, about 10mg of product can be dissolved in 1ml of water.

Toxicological data

1. Acute toxicity: mouse abdominal cavity LD50: >1mg/kg

4. Mutagenicity: Mutation microorganismsTEST system: Microorganisms – not otherwise specified: 50umol/L; Mutation microorganismsTEST system: mold – Neurospora crassa: 1mg /L; Gene conversion and mitotic recombinationTEST system: yeast-Saccharomyces cerevisiae: 1200ppm; Sex chromosome loss and nondisjunctionTEST system: yeast-Saccharomyces cerevisiae: 1200ppm; Cytogenetic analysisTEST system: Human lymphocytes: 50umol/L; Cytogenetic analysisTEST System: rodent-hamster lung: 550umol/L; DNA inhibitionTEST system: rodent-rabbit kidney: 500umol/L

Ecological data

None

Molecular structure data

1. Molar refractive index: 45.48

2. Molar volume (cm³/mol): 141.6

3. Isotonic specific volume (90.2K): 378.9

4. Surface tension (dyne/cm): 51.2

5. Polarizability (10-24cm3): 18.03

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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: 4

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 63.3

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 179

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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

Should be kept sealed.

Synthesis method

None

Purpose

E. coli growth inhibitor. Phenylalanine antagonist. Protein synthesis inhibitor.

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