CAS139755-83 Silde....

Chinese name: Sildenafil
English name: sildenafil
English alias: SIDANAFIL;Sildenafil;viagTa;Revatio;
CAS number: 139755-83-2
Molecular formula: C22H30N6O4S
Structural formula:
Molecular weight: 474.57600
Exact mass: 474.20500
PSA: 121.80000
LogP: 2.56750
physicochemical properties
Appearance and properties: white crystalline powder
Density: 1.39g/cm3
Melting point: 187-189°C
Boiling point: 672.4ºC at 760 mmHg
Flash point: 360.5ºC
Refractive index: 1.664
Storage conditions: Store in original container in a cool dark place.
Vapor Pressure: 6.1E-18mmHg at 25°C
Security Information
Customs code: 2933990090
Hazard category code: R36/37/38
Safety Instructions: S22; S24/25; S36; S26
Dangerous Goods Sign: Xi [1]
Molecular structure data
1. Molar refractive index: 126.02
2. Molar volume (cm/mol): 339.4
3. Isometric specific volume (90.2K): 922.1
4. Surface tension (dyne/cm): 54.4
5. Polarizability (10-24cm3): 49.96
Computational Chemistry Data
1. Hydrophobic parameter calculation reference value (XlogP): 1.5
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 7
4. Number of rotatable chemical bonds: 7
5. Number of tautomers: 3
6. Topological molecular polar surface area 118
7. Number of heavy atoms: 33
8. Surface charge: 0
9. Complexity: 838
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determine the number of chemical bond stereocenters: 0
14. Uncertain number of bond stereocenters: 0
15. Number of covalent bond units: 1