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(1R,2S,3S)-Aprepitant structure, CAS 172822-28-5

(1R,2S,3S)-Aprepitant

CAS Number172822-28-5

SynonymsExact Mass 534.150208; LogP 4.23; Index of Refraction 1.564; InChIKey ATALOFNDEOCMKK-CFGAKRJMSA-N; Synonyms

Molecular FormulaC23H21F7N4O3

Molecular Weight534.427

Purity

Density1.5±0.1 g/cm3

Boiling Point

Melting Point

Flash Point

Appearance

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Cat. No.: 2A-0200764 Purity:
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Quality Control of [ 172822-28-5 ] SDS Specification MoL

COA NMR CNMR HPLC LC-MS
Chemical & Physical Properties
CAS Number172822-28-5
Catalog No.2A-0200764
Chinese NameAprepitant
SynonymsExact Mass 534.150208; LogP 4.23; Index of Refraction 1.564; InChIKey ATALOFNDEOCMKK-CFGAKRJMSA-N; Synonyms
Molecular FormulaC23H21F7N4O3
Molecular Weight534.427
Density1.5±0.1 g/cm3
PubChem ID14910110
SMILESCC(OC1OCCN(Cc2n[nH]c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/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
InChI KeyATALOFNDEOCMKK-CFGAKRJMSA-N
MSDSmsds/202593_1_172822_28_5.pdf
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