4-pyridoxic acid

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:82-82-6

mdl number:mfcd00006334

einecs number:201-440-8

rtecs number:ns1800000

brn number:none

pubchem number:24899046

physical property data

1. character: wedge-shaped crystal

2. density (g/ml,25/4℃)：1.72

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

4. melting point (ºc): 247 ～248

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

6. boiling point (ºc,5.2kpa): unsure

7. refractive index: uncertain

8. flashpoint (ºc): unsure

9. specific optical rotation (º): unsure

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

11. vapor pressure (kpa,25ºc): unsure

12. �� and vapor pressure (kpa,60ºc): unsure

13. heat of combustion (kj/mol): unsure

14. critical temperature (ºc): unsure

15. critical pressure (kpa): unsure

16. oil and water (octanol/log value of water) partition coefficient: uncertain

17.explosion limit (%,v/v): unsure

18. lower explosion limit (%,v/v): unsure

19. solubility: soluble in alkaline aqueous solution, slightly soluble in water, ethanol, pyridine, insoluble in ether and acidic aqueous solution

toxicological data

acute toxicity:

rat caliber ld50: 7500 mg/kg; rat subcutaneous ld50 : 5400 mg/kg; rat intravenous ld50: 2050 mg/kg

mouse caliber ld50: 2900 mg/kg; mouse subcutaneous ld50 : 2500 mg/kg; mouse intravenous ld50: 500 mg/kg

ecological data

none yet

molecular structure data

1. molar refractive index:44.43

2. molar volume (m³/mol）：123.7

3. isotonic specific volume (90.2k):369.7

4. surface tension (dyne/cm):79.8

5. polarizability（10^-24cm³):17.61

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 0.1

2. number of hydrogen bond donors: 3

3. number of hydrogen bond acceptors: 5

4. number of rotatable chemical bonds: 2

5. number of tautomers: 4

6. topological molecule polar surface area 90.6

7. number of heavy atoms: 13

8. surface charge: 0

9. complexity: 197

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

has unique blue fluorescence,ph3～4 is the largest and reacts with bisulfite to fluoresce disappears, and reacts with hydrogen peroxide to return to the original fluorescence intensity.

storage method

should be sealed in0℃the following is stored dry. span>

synthesis method

none yet

purpose

organic synthesis. biochemical research.

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