pyrazine carboxamide pyrazine carboxamide

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:98-96-4

mdl number:mfcd00006132

einecs number:202-717-6

rtecs number:uq2275000

brn number:112306

pubchem number:24278648

physical property data

1. properties: undetermined

2. density (g/ml, 25℃): undetermined

3. relative vapor density (g/ml, air=1 ): undetermined

4. melting point (ºc): 189-191

5. boiling point (ºc, normal pressure): undetermined

6. boiling point (ºc, 30mmhg): not determined

7. refractive index: not determined

8. flash point (ºc): not determined

9. specific rotation degree (º): undetermined

10. autoignition point or ignition temperature (ºc): undetermined

11. vapor pressure (mmhg, 20ºc): undetermined

12. saturated vapor pressure (kpa, ºc): 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. explosion lower limit (%, v/v): undetermined

19. solubility: undetermined

toxicological data

1. acute toxicity: female oral tdl0: 10mg/kg; rat oral ldl0: 3mg/kg; mouse oral ldl0: 3mg/kg; mouse peritoneal cavity ld50: 1680mg/kg; mouse subcutaneous ld50: 2973mg. /kg; 2. other multiple dose toxicity: dog oral tdlo: 90mg/kg/90d-i; 3. chronic toxicity/carcinogenicity: mouse oral tdlo: 328mg/kg/78w-c; mouse oral tdlo : 756mg/kg/30w-c; 4. mutagenicity: mutation microbial test: human lymphocytes, 300mg/l; mutation test: mouse peritoneal cavity, 500 mg/kg; cell generation analysis test: mouse peritoneal cavity, 250mg/kg; sperm morphology test: mouse peritoneal cavity, 500mg/kg;

ecological data

none yet

molecular structure data

1. molar refractive index: 31.36

2. molar volume (cm³/mol): 94.5

3. isotonic specific volume (90.2k ): 270.0

4. surface tension (dyne/cm): 66.4

5. dielectric constant:

6. dipole moment (10^-24cm³):

7. polarizability: 12.43

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 1

3. number of hydrogen bond acceptors: 3

4. number of rotatable chemical bonds: 1

5. number of tautomers: 2

6. topological molecule polar surface area 68.9

7. number of heavy atoms: 9

8. surface charge: 0

9. complexity: 115

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 yet

storage method

none yet

synthesis method

none yet

purpose

used as an anti-tuberculosis drug.