pentypyridinium tartrate

May 8, 2024by admin0

Pentylbipyridinium tartrate structural formula

Structural formula

Business number	015J
Molecular formula	C23H42N2O12
Molecular weight	538.59
label	pentypyridinium tartrate, 1,1’-pentamethylenebis(1-methylpyrrolidiniumtartrate), 1,1’-pentamethylenebis(1-methyl-pyrrolidiniutartrate(1:2)

Numbering system

CAS number:52-62-0

MDL number:MFCD00135580

EINECS number:200-146-7

RTECS number:UY4900000

BRN number:None

PubChem number:24852870

Physical property data

1. Characteristics: Colorless to slightly yellow liquid.

2. Density ( g/mL,25/4℃)：1.507

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

4. Melting point ( ºC):328-329

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

6. Boiling point ( ºC,5.2kPa）：169℃（756mmHg)

7. Refractive index ：1.5310

8. Flash point (ºC): 73

9. Specific optical activity Degree (º): Undetermined

10. Spontaneous ignition point or ignition temperature (ºC): Undetermined

11. Vapor Pressure (kPa,25ºC）：1.68mPa

12. Saturated steam Pressure (kPa,60ºC): Undetermined

13. Burning heat (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical Pressure (KPa): Undetermined

16. Oil and water ( Octanol/Log value of water) partition coefficient: Undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: soluble in water.

Toxicological data

1, acute toxicity: rat oral LD50: 890mg/kg; rat abdominal cavity LD50: 28900ug/kg; rat intravenous LD50: 50760ug/kg; mouse oral LD50: 512mg/kg;
Mouse abdominal LD50: 36 mg/kg; Mouse subcutaneous LDLo: 94mg/kg; Mouse intravenous LD50: 29 mg/kg; dog intravenous LD50: 10 mg/kg

Ecological data

None yet

Molecular structure data

None yet

Compute chemical data

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

2. Number of hydrogen bond donors: 6

3. Number of hydrogen bond acceptors: 12

4. Number of rotatable chemical bonds: 10

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA):236

7. Number of heavy atoms: 37

8. Surface charge: 0

9. Complexity: 347

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 4

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 3

Properties and stability

None yet

Storage method

This product should be sealed and stored away from light.

Synthesis method

None yet

Purpose

Medicine. pesticide. Intermediates for liquid crystal materials.