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7-(4-hydroxybutoxy)-1,2,3,4-tetrahydroquinolin-2-one
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ChemBase ID:
167712
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Molecular Formular:
C13H17NO3
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Molecular Mass:
235.27898
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Monoisotopic Mass:
235.12084341
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SMILES and InChIs
SMILES:
c12c(cc(cc1)OCCCCO)NC(=O)CC2
Canonical SMILES:
OCCCCOc1ccc2c(c1)NC(=O)CC2
InChI:
InChI=1S/C13H17NO3/c15-7-1-2-8-17-11-5-3-10-4-6-13(16)14-12(10)9-11/h3,5,9,15H,1-2,4,6-8H2,(H,14,16)
InChIKey:
KRICLZOCASGBRD-UHFFFAOYSA-N
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Cite this record
CBID:167712 http://www.chembase.cn/molecule-167712.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-(4-hydroxybutoxy)-1,2,3,4-tetrahydroquinolin-2-one
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IUPAC Traditional name
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7-(4-hydroxybutoxy)-3,4-dihydro-1H-quinolin-2-one
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Synonyms
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3,4-Dihydro-7-(4-hydroxybutoxy)-2(1H)-quinolinone
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.5106
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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1.246168
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LogD (pH = 7.4)
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1.2461677
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Log P
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1.246168
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Molar Refractivity
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66.4514 cm3
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Polarizability
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24.988073 Å3
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Polar Surface Area
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58.56 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
Toronto Research Chemicals -
D449540
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3,4-Dihydro-7-(4-hydroxybutoxy)-2(1H)-quinolinone is an impurity of the selective dopamine D2-receptor antagonist, Aripiprazole (A771000). |
PATENTS
PATENTS
PubChem Patent
Google Patent