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Aprepitant Impurity G

CAT: 1299-RM-A161807-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A161807-03Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2475188-00-0
Synonyms
(2R,3S) -2- ((S) -1- (3,5-bis (trifluoromethyl) phenyl) ethoxy) -3- (4-fluorophenyl) morpholine hydrochloride
Molecular Formula
C20H18F7NO2*HCl
Molecular Weight
473.81
Target Alternative Name
Aprepitant
Product Name Synonym
(2R,3S) -2- ((S) -1- (3,5-bis (trifluoromethyl) phenyl) ethoxy) -3- (4-fluorophenyl) morpholine hydrochloride

Chemical Information

(2R,3S)-2-((S)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine hydrochloride
CAS Number2475188-00-0
PubChem CID129011676
IUPAC Name(2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine;hydrochloride
Molecular FormulaC20H19ClF7NO2
Molecular Weight473.8
Topological Polar Surface Area30.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity526
SMILES
C[C@@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](NCCO2)C3=CC=C(C=C3)F.Cl
InChI
InChI=1S/C20H18F7NO2.ClH/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12;/h2-5,8-11,17-18,28H,6-7H2,1H3;1H/t11-,17-,18+;/m0./s1
InChIKey
DWCCMKXSGCKMJF-GWPMGPBESA-N
Chemical Structure
2D Structure
2D structure of (2R,3S)-2-((S)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine hydrochloride
CAS: 2475188-00-0
CID: 129011676
Formula: C20H19ClF7NO2
MW: 473.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight473.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass473.0992537
Monoisotopic Mass473.0992537
Topological Polar Surface Area30.5 Ų
Heavy Atom Count31
Formal Charge0
Complexity526
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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