Aprepitant (data page)

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The complete data for Aprepitant

Image:Hight_setter_449px.gifChemical structure of Aprepitant		 General information

Chemical formula: C23H21N4F7O3 
Molecular mass: 534.427 [1] g·mol-1
Systematic name:
5-[[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-
(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one [1]
Synonyms:
none
Database data
SMILES: C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2[C@H](N(CCO2)CC3=NC(=O)NN3)C4=CC=C(C=C4)F [1]
InChI=1/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-
21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19-,20+/m1/s1/f/h32-33H [1]
 ATC: N/A  CAS: N/A  DrugBank: N/A  EINECS: N/A  PubChem: 151165 [1]
Physical properties
Structure
 Crystal data
 Spectral data
UV-Vis
 IR
 NMR
 MS
Phase behavior
 Solid properties
 Liquid properties
 Gas properties
Hazard properties
MSDS N/A Main hazards:
- N/A
 NFPA 704

 Flash point
- N/A
 R/S statement
R: N/A
S: N/A
 RTECS number:
N/A
Chemical properties
XLogP: 5.535 [1] pI: ? pKa: ? Tautomers: 5 [1] Hydrogen Bond: donor - 2 [1];   acceptor - 13 [1];
Pharmacological properties
OrganicBox_complete


[edit] References

  1. a  b  c  d  e  f  g  h  i  CID 151165 from PubChem
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