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2-Deschloro Aripiprazole

CAT: 0572-TRC-D282020-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D282020-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
203395-82-8
Synonyms
Didanosine Imp. G (EP); Didanosine USP Related Compound B; Didanosine USP RC B; 2(1H)-Quinolinone, 7-[4-[4-(3-chlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydro-; 2-Deschloro Aripiprazole; Aripiprazol Imp. D (EP); Aripiprazole Impurity D
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
Clc1cccc(c1)N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2
Molecular Formula
C23 H28 Cl N3 O2
Molecular Weight
413.94
InChI
InChI=1S/C23H28ClN3O2/c24-19-4-3-5-20(16-19)27-13-11-26(12-14-27)10-1-2-15-29-21-8-6-18-7-9-23(28)25-22(18)17-21/h3-6,8,16-17H,1-2,7,9-15H2,(H,25,28)
Additionnal Information
IUPAC name: 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-Deschloro Aripiprazole
CAS Number203395-82-8
PubChem CID10573806
IUPAC Name7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
Molecular FormulaC23H28ClN3O2
Molecular Weight413.9
XLogP4
Topological Polar Surface Area44.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity526
SMILES
C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C23H28ClN3O2/c24-19-4-3-5-20(16-19)27-13-11-26(12-14-27)10-1-2-15-29-21-8-6-18-7-9-23(28)25-22(18)17-21/h3-6,8,16-17H,1-2,7,9-15H2,(H,25,28)
InChIKey
SHHUSQIOAKPGMO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Deschloro Aripiprazole
CAS: 203395-82-8
CID: 10573806
Formula: C23H28ClN3O2
MW: 413.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight413.9
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass413.1870048
Monoisotopic Mass413.1870048
Topological Polar Surface Area44.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity526
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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