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Brexpiprazole Impurity 61

CAT: 1299-RM-R182461-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R182461-01Size:10 mg
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CAS Number
1849603-58-2
Synonyms
7- (4- (piperazin-1-yl) butoxy) quinolin-2 (1H) -one
Molecular Formula
C17H23N3O2
Molecular Weight
301.39
Target Alternative Name
Brexpiprazole
Product Name Synonym
7- (4- (piperazin-1-yl) butoxy) quinolin-2 (1H) -one

Chemical Information

7-[4-(1-Piperazinyl)butoxy]-2(1H)-quinolinone
CAS Number1849603-58-2
PubChem CID126572370
IUPAC Name7-(4-piperazin-1-ylbutoxy)-1H-quinolin-2-one
Molecular FormulaC17H23N3O2
Molecular Weight301.4
XLogP1.4
Topological Polar Surface Area53.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count22
Formal Charge0
Complexity393
SMILES
C1CN(CCN1)CCCCOC2=CC3=C(C=C2)C=CC(=O)N3
InChI
InChI=1S/C17H23N3O2/c21-17-6-4-14-3-5-15(13-16(14)19-17)22-12-2-1-9-20-10-7-18-8-11-20/h3-6,13,18H,1-2,7-12H2,(H,19,21)
InChIKey
MOSFIXBUFUWWCA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-[4-(1-Piperazinyl)butoxy]-2(1H)-quinolinone
CAS: 1849603-58-2
CID: 126572370
Formula: C17H23N3O2
MW: 301.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight301.4
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass301.17902698
Monoisotopic Mass301.17902698
Topological Polar Surface Area53.6 Ų
Heavy Atom Count22
Formal Charge0
Complexity393
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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