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952308-47-3 molecular structure
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7-(4-iodobutoxy)-1,2,3,4-tetrahydroquinolin-2-one

ChemBase ID: 171673
Molecular Formular: C13H16INO2
Molecular Mass: 345.17611
Monoisotopic Mass: 345.02257676
SMILES and InChIs

SMILES:
c1c2c(ccc1OCCCCI)CCC(=O)N2
Canonical SMILES:
ICCCCOc1ccc2c(c1)NC(=O)CC2
InChI:
InChI=1S/C13H16INO2/c14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11/h3,5,9H,1-2,4,6-8H2,(H,15,16)
InChIKey:
FFXAPBRVNCEGQG-UHFFFAOYSA-N

Cite this record

CBID:171673 http://www.chembase.cn/molecule-171673.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(4-iodobutoxy)-1,2,3,4-tetrahydroquinolin-2-one
IUPAC Traditional name
7-(4-iodobutoxy)-3,4-dihydro-1H-quinolin-2-one
Synonyms
3,4-Dihydro-7-(4-iodobutoxy)-2(1H)-quinolinone
7-(4-Iodobutoxy)-3,4-dihydroquinolin-2-one
CAS Number
952308-47-3
PubChem SID
164227583
PubChem CID
71749508

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC I694200 external link Add to cart
PubChem 71749508 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 71749508 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.512109  H Acceptors
H Donor LogD (pH = 5.5) 3.2165327 
LogD (pH = 7.4) 3.2165325  Log P 3.216533 
Molar Refractivity 77.7346 cm3 Polarizability 29.342001 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I694200 external link
An impurity in the synthesis of Aripiprazole (A771000). A degradation product in Aripiprazole tablets.

REFERENCES

REFERENCES

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  • • Shah, V., et al.: J. Pharm. Sci., et al.: 81, 309 (1992)
  • • Zuo, X., et al.: Chromatographia, 64, 387 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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