(-)-cotinine
Structural formula
| Business number | 052Z |
|---|---|
| Molecular formula | C10H12N2O |
| Molecular weight | 176.22 |
| label |
(S)-1-Methyl-5-(3-pyridyl)-2-pyrrolidinone, S(−)-1-Methyl-5-(3-pyridyl)-2-pyrrolidone |
Numbering system
CAS number:486-56-6
MDL number:MFCD00077696
EINECS number:207-634-9
RTECS number:GN1925500
BRN number:83099
PubChem number:207-634-9
Physical property data
1. Character: Undetermined
2. Density (g/ m3,25/4℃): Undetermined
3. Relative vapor density (g/cm3, Air=1): Undetermined
4. Melting point (ºC):40-42
5. Boiling point (ºC,Normal pressure):250
6. Boiling point (ºC,5.2kPa): Undetermined
7. Refractive index: Undetermined
8. Flash Point (ºC):230
9. Specific optical rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa,25ºC): Undetermined
12. Saturated vapor pressure (kPa,60ºC ): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Oil and water (octanol/Log value of the partition coefficient of water: undetermined
17. Explosion limit (%,V/V): Undetermined
18. Lower explosion limit (%,V/V): Undetermined
19. Solubility: Undetermined
Toxicological data
Acute toxicity: Orally administered to miceLD50: 1604 mg/kg, Behavior – Lethargy (common depressive activity) or convulsions or Epilepsy, difficulty breathing;
Mouse transabdominal LD50: 930 mg/kg, Behavior – Lethargy (common depressive activity) or convulsions or epilepsy, Respiration difficulty.
Ecological data
This substance may be harmful to the environment, and special attention should be paid to water bodies.
Molecular structure data
1、 Molar refractive index:49.38
2、 Molar volume（m3/mol)：153.6
3、 Isotonic specific volume (90.2K):399.4
4, Surface Tension（dyne/cm ）：45.6
5、 Polarizability(10-24cm3）：19.57
Compute chemical data
1. Hydrophobic parameters Calculate the reference value (XlogP):-0.3
2. Number of hydrogen bond donors:0
3. Hydrogen Bonding Number of receptors: 2
4. Rotatable Number of chemical bonds: 1
5. Interchange Number of isomers: 2
6. Topological molecules Polar surface area (TPSA):33.2
7. Heavy Atom Quantity: 13
8. Surface Charge ：0
9. Complexity ：205
10. Isotope atomic number:0
11. Determine the number of atomic stereocenters:0
12. Uncertain number of atomic stereocenters:1
13. Determine the number of stereocenters of chemical bonds:0
14. Uncertain number of chemical bond stereocenters:0
15. Number of covalent bond units: 1
Properties and stability
Use and store according to specifications, will not decompose, and avoid contact with oxides
Storage method
2-8°C
Save in a sealed manner and place it in a ventilated and dry place to avoid contact with other oxides.
Synthesis method
None
Purpose
None