structural formula
| business number | 016m |
|---|---|
| molecular formula | c6h4nnao2 |
| molecular weight | 145.1 |
| label |
pyridine-3-carboxylic acid sodium salt, 1,1-dimethyl-4-phenylpiperazine sulfonate, dmpp |
numbering system
cas number:54-86-4
mdl number:mfcd00064352
einecs number:200-215-1
rtecs number:qt2060000
brn number:none
pubchem number:24850330
physical property data
none
toxicological data
1. acute toxicity: rat subcutaneous ld50: 5mg/kg; mouse subcutaneous ldlo: 3mg/kg; mouse intravenous ld50: 2900mg/kg 2. reproductive toxicity: male mouse oral tdlo: 30mg/kg, 9-18 days later conception
ecological data
none
molecular structure data
1. molar refractive index: 38.21
2. molar volume (cm3/mol): 96.8
3. isotonic specific volume (90.2k ): 269.8
4. surface tension (dyne/cm): 60.2
5. polarizability (10-24cm3): 15.14
compute chemical data
1. hydrophobic parameter calculation reference value (xlogp): 0.4
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:
6. topological molecular polar surface area (tpsa): 50.2
7. number of heavy atoms: 9
8. surface charge: 0
9. complexity: 114
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 number: 0
14. number of uncertain chemical bond stereocenters: 0
15. number of covalent bond units: 1
properties and stability
none
storage method
none
synthesis method
none
purpose
none
