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
• 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: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

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