Aprepitant Impurity 44

CAT: 1299-RM-A161844-04Size: 100 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-A161844-04Size:100 mg

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CAS Number

110843-90-8

Synonyms

4-benzylmorpholine-2,3-dione

Molecular Formula

C11H11NO3

Molecular Weight

205.21

Target Alternative Name

Aprepitant

Product Name Synonym

4-benzylmorpholine-2,3-dione

Chemical Information

4-Benzylmorpholine-2,3-dione

CAS Number	110843-90-8
PubChem CID	3158764
IUPAC Name	4-benzylmorpholine-2,3-dione
Molecular Formula	C11H11NO3
Molecular Weight	205.21
XLogP	1.3
Topological Polar Surface Area	46.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	15
Formal Charge	0
Complexity	259

SMILES

C1COC(=O)C(=O)N1CC2=CC=CC=C2

InChI

InChI=1S/C11H11NO3/c13-10-11(14)15-7-6-12(10)8-9-4-2-1-3-5-9/h1-5H,6-8H2

InChIKey

ZOYULESMFLWDHB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 110843-90-8

CID: 3158764

Formula: C11H11NO3

MW: 205.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	205.21
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	205.07389321
Monoisotopic Mass	205.07389321
Topological Polar Surface Area	46.6 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	259
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-A02342-01	Aprepitant impurity A
HY-130775-01	Aprepitant impurity 1
AR-A02350-01	Aprepitant Impurity 2
AR-A06926-01	Aprepitant Impurity 30
AR-A06925-01	Aprepitant Impurity 29
AR-A02385-01	Aprepitant Impurity 15
AR-A06910-01	Aprepitant Impurity 16
AR-A06914-01	Aprepitant Impurity 23
AR-A06912-01	Aprepitant Impurity 20
AR-A02349-01	Aprepitant Impurity A Enantiomer