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1089115-04-7 molecular structure
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7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl](2H8)butoxy}-1,2,3,4-tetrahydroquinolin-2-one

ChemBase ID: 160736
Molecular Formular: C23H27Cl2N3O2
Molecular Mass: 448.38538
Monoisotopic Mass: 447.14803248
SMILES and InChIs

SMILES:
c1ccc(c(c1N1CCN(CC1)CCCCOc1ccc2c(c1)NC(=O)CC2)Cl)Cl
Canonical SMILES:
O=C1CCc2c(N1)cc(cc2)OCCCCN1CCN(CC1)c1cccc(c1Cl)Cl
InChI:
InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
InChIKey:
CEUORZQYGODEFX-UHFFFAOYSA-N

Cite this record

CBID:160736 http://www.chembase.cn/molecule-160736.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl](2H8)butoxy}-1,2,3,4-tetrahydroquinolin-2-one
IUPAC Traditional name
7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl](2H8)butoxy}-3,4-dihydro-1H-quinolin-2-one
Synonyms
7-[4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy-d8]-3,4-dihydro-2(1H)-quinolinone
7-[4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy-d8]-3,4-dihydrocarbostyril
Abilify-d8
Abilitat-d8
OPC 14597-d8
OPC 31-d8
Aripiprazole-d8 (Butyl-d8)
CAS Number
1089115-04-7
PubChem SID
162254871
PubChem CID
25144831

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A771003 external link Add to cart
PubChem 25144831 external link
Data Source Data ID Price
TRC
A771003 external link Add to cart Please log in.
Data Source Data ID
PubChem 25144831 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.512109  H Acceptors
H Donor LogD (pH = 5.5) 2.9477053 
LogD (pH = 7.4) 4.5687175  Log P 4.9012437 
Molar Refractivity 124.3364 cm3 Polarizability 47.036835 Å3
Polar Surface Area 44.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
White Solid expand Show data source
Melting Point
137-139°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A771003 external link
A deuterated version of Aripiprazole, a selective dopamine D2-receptor antagonist with dopamine autoreceptor agonist activity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Canive, J.M., et al.: Psychopharmacol. Bull., 34, 101 (1998)
  • • Oshiro, Y., et al.: J. Med. Chem., 41, 658 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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