(-)-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
• 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: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

Resource:allhdi.com