Brexpiprazole CAS913611-97-9

Details:

Density 1.1±0.1g /cm3
Boiling point 391.3±27.0°C, 760 mm Hg
Melting point 90-93°C(ignition) density 1.2±0.1g /cm3
At 760 mm Hg, the boiling point is 675.2±55.0℃
Molecular formula C25H27N3O2S
Molecular weight 433.566
Flash point 362.1±31.5℃
Accurate mass 433.182404
PSA 77.07000
LogP 5.82
The vapor pressure at 25℃ is 0.0±2.1 mmHg
Refractive index 1.646
Molecular formula C15H14O3
Molecular weight 242.270
Flash point 182.0±10.1°C
Mass accurate 242.094299
PSA 35.533000
LogP 3.28
Appearance: White powder crystal
The vapor pressure at 25℃ was 0.0±0.9 mmHg
Refractive index 1.557
Storage condition
This product should be sealed and refrigerated.

Molecular structure
1. Molar refractive index :69.40

2, molar volume (cm3/mol): 215.5

3. Equal volume (90.2K): 540.2

4. Surface tension (Dyne/cm):39.4

5. Polarization (10-24cm3): 27.51

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

2. Hydrogen bond donor number :0

3. Number of hydrogen bond receptors :3

4. Number of rotatable keys :4

5. Tautomeric conformation number: none

6. Topological molecular polar surface area 35.5

7. Number of heavy atoms :18

8. Surface charge :0

9. Complexity :235

10. Number of isotope atoms :0

11. Determine the number of major constituent centres :0

12. Number of orthotropic centers of uncertain atoms :0

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

14. Number of constitutive centers of uncertain keys :0

15. Number of covalent bond units :1

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