Metronidazole CAS443-48-1

Details:

Density 1.5± 0.1g /cm3
Boiling point 405.4±25.0 °C at 760 mmHg
Melting point 159-161 °C(lit.)
Molecular formula C6H9N3O3
Molecular weight 171.154
Flash point 199.0±23.2 °C
Accurate mass 171.064392
PSA 83.87000
LogP minus 0.01
Appearance properties white to slightly yellow crystalline powder
Vapor pressure 0.0±1.0 mmHg at 25°C
Refractive index 1.612
Storage conditions 2-8°C
Stable. Incompatible with strong oxidizing agents. Stable. Incompatible with strong oxidizing agents.
Water soluble acetic acid: 0.1 M, the clear, faintly yellow | < 0.1 g / 100 mL at DHS 20 C
Molecular structure
1. Molar refractive index: 40.98

2, molar volume (cm3/mol) : 117.8

3. Isotropic volume (90.2K) : 328.6

4. Surface tension (dyne/cm) : 60.4

5. Polarization (10-24cm3) : 16.24

Computational chemistry
1. Reference value for calculating hydrophobic parameters (XlogP) : None

2. Number of hydrogen bond donors :1

3. Number of hydrogen bond receptors :4

4. Number of rotatable bonds :2

5. Number of tautomers: None

6. Topological molecular polar surface area 83.9

7. Number of heavy atoms :12

8. Surface charge :0

9. Complexity :170

10. Number of isotope atoms :0

11. Determine the number of primary constitutive centers :0

12. Number of indeterminate atomic orthotropic centers :0

13. Determine the number of chemical bond constitutive centers :0

14. Number of uncertain bond constitutive centers :0

15. Number of covalent bond units :1

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