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Aprepitant Impurity 81

CAT: 1299-RM-A161881-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A161881-01Size:10 mg
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CAS Number
1185503-03-0
Synonyms
4-benzyl-3- (4-fluorophenyl) morpholin-2-ol
Molecular Formula
C17H18FNO2
Molecular Weight
287.33
Target Alternative Name
Aprepitant
Product Name Synonym
4-benzyl-3- (4-fluorophenyl) morpholin-2-ol

Chemical Information

Aprepitant Impurity 81
CAS Number1185503-03-0
PubChem CID123159573
IUPAC Name4-benzyl-3-(4-fluorophenyl)morpholin-2-ol
Molecular FormulaC17H18FNO2
Molecular Weight287.33
XLogP2.5
Topological Polar Surface Area32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity314
SMILES
C1COC(C(N1CC2=CC=CC=C2)C3=CC=C(C=C3)F)O
InChI
InChI=1S/C17H18FNO2/c18-15-8-6-14(7-9-15)16-17(20)21-11-10-19(16)12-13-4-2-1-3-5-13/h1-9,16-17,20H,10-12H2
InChIKey
ORIBCQLRNMKTAW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Aprepitant Impurity 81
CAS: 1185503-03-0
CID: 123159573
Formula: C17H18FNO2
MW: 287.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight287.33
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass287.13215698
Monoisotopic Mass287.13215698
Topological Polar Surface Area32.7 Ų
Heavy Atom Count21
Formal Charge0
Complexity314
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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