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Aprepitant

Aprepitant / CAS : 170729-80-3

Appearance Grayish white to light yellow crystalline solid UN -
HS 29349990 DG Class -
Synonyms 5-[[(2R,3S)-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; [3H]-Aprepitant; Emend (Trade Name)
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Properties

Summary

Formula
C23H21F7N4O3
Molecular Mass
534.42700
Exact Mass
534.15000
PSA
83.24000
Logp
4.89000
IUPAC
3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
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)N=N3)C4CCC(CC4)F

Attribute classification

Matter Classification
organic
Category
API & Intermediate > Digestive System Drugs

Chemical and Physical Properties

Melting Point
244-246°C
Density
1.51 g/cm3
Appearance
Grayish white to light yellow crystalline solid
Acidity and Basicity
neutral

Export information

HS Code
29349990
Export Rebate
10%
Risk Code
R20/21/22; R36/37/38
Safety Label
Xn; Xi

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