(2S-cis)-(+)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one cas42399-49-5

Details:

Density 1.3 ± 0.1 g/cm3
Boiling point 545.4 ± 50.0 ° C at 760 mmHg
Melting point 203-206 ° C (lit.)
Molecular formula C16H15NO3S
Molecular weight 301.360
Flash point 283.7 ± 30.1 ° C
Accurate quality 301.077271
PSA 83.86000
LogP 2.08
Appearance: White to slightly beige powder
Steam pressure 0.0 ± 1.5 mmHg at 25 ° C
Refractive index 1.635
Storage conditions
Enclosed in a cool and dry environment
Stability
If used and stored according to regulations, it will not decompose.
Molecular structure
1. Molar refractive index: 82.78
2. Molar volume (m3/mol): 231.1
3. Isometric volume (90.2K): 623.7
4. Surface tension (dyne/cm): 52.9
5. Polarization rate (10-24cm 3): 32.81
Computational chemistry
1. Reference value for hydrophobic parameter calculation (XlogP): 2.3
2. Number of hydrogen bond donors: 2
3. Number of hydrogen bond receptors: 4
4. Number of rotatable Chemical bond: 2
5. Number of Tautomer: 5
6. Topological molecule Polar surface area 83.9
7. Number of heavy atoms: 21
8. Surface charge: 0
9. Complexity: 371
10. Number of Isotope Atoms: 0
11. Determine the number of atomic structure centers: 2
12. Number of uncertain atomic structure centers: 0
13. Determine the number of Chemical bond stereo centers: 0
14. Number of uncertain Chemical bond stereostructural centers: 0
15. Number of Covalent bond units: 1

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