Aripiprazole Desethylene Impurity

CAT: 1299-RM-A181614-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-A181614-01Size:10 mg

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CAS Number

1216394-63-6

Synonyms

7-[4-[2- (2,3-Dichlorophenyl) amino-ethylamino]butoxy]-3,4-dihydro-2 (1H) -quinolinone

Molecular Formula

C21H25Cl2N3O2

Molecular Weight

422.35

Target Alternative Name

Aripiprazole

Product Name Synonym

7-[4-[2- (2,3-Dichlorophenyl) amino-ethylamino]butoxy]-3,4-dihydro-2 (1H) -quinolinone

Chemical Information

Desethylene Aripiprazole

CAS Number	1216394-63-6
PubChem CID	56605109
IUPAC Name	7-[4-[2-(2,3-dichloroanilino)ethylamino]butoxy]-3,4-dihydro-1H-quinolin-2-one
Molecular Formula	C21H25Cl2N3O2
Molecular Weight	422.3
XLogP	4.3
Topological Polar Surface Area	62.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Heavy Atom Count	28
Formal Charge	0
Complexity	483

SMILES

C1CC(=O)NC2=C1C=CC(=C2)OCCCCNCCNC3=C(C(=CC=C3)Cl)Cl

InChI

InChI=1S/C21H25Cl2N3O2/c22-17-4-3-5-18(21(17)23)25-12-11-24-10-1-2-13-28-16-8-6-15-7-9-20(27)26-19(15)14-16/h3-6,8,14,24-25H,1-2,7,9-13H2,(H,26,27)

InChIKey

JYRMMVXVCMXLIK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1216394-63-6

CID: 56605109

Formula: C21H25Cl2N3O2

MW: 422.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	422.3
XLogP3	4.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Exact Mass	421.1323824
Monoisotopic Mass	421.1323824
Topological Polar Surface Area	62.4 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	483
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
RM-G200606-01	Gatifloxacin Desethylene Impurity
RM-A181624-01	Aripiprazole Impurity 24
RM-A181621-01	Aripiprazole Impurity 21
RM-A181620-01	Aripiprazole Impurity 20
RM-A181619-01	Aripiprazole Impurity 19
RM-A181671-01	Aripiprazole Impurity 71
RM-A181644-01	Aripiprazole Impurity 44
RM-A181647-01	Aripiprazole Impurity 47
RM-A181655-01	Aripiprazole Impurity 55
RM-A181657-01	Aripiprazole Impurity 57

Catalog	Name
008361	Desethylene Aripiprazole
AR-A02528-01	Aripiprazole Impurity
AR-A02529-01	Aripiprazole EP Impurity G (Aripiprazole Dimer Impurity)
AR-A02531-01	Aripiprazole Bromo Impurity
AR-A03288-01	Aripiprazole Bromobutoxyquinoline Impurity
AR-A02539-01	Aripiprazole Impurity 8
AR-A02550-01	Aripiprazole Impurity 20
AR-A07095-01	Aripiprazole Impurity 44
AR-A07093-01	Aripiprazole Impurity 40
AR-A07090-01	Aripiprazole Impurity 37