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203395-59-9 molecular structure
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7-(4-bromobutoxy)-1,2-dihydroquinolin-2-one

ChemBase ID: 162776
Molecular Formular: C13H14BrNO2
Molecular Mass: 296.15976
Monoisotopic Mass: 295.02079069
SMILES and InChIs

SMILES:
c1c2c(ccc1OCCCCBr)ccc(=O)[nH]2
Canonical SMILES:
BrCCCCOc1ccc2c(c1)[nH]c(=O)cc2
InChI:
InChI=1S/C13H14BrNO2/c14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11/h3-6,9H,1-2,7-8H2,(H,15,16)
InChIKey:
MBOHAVAGDOGRBS-UHFFFAOYSA-N

Cite this record

CBID:162776 http://www.chembase.cn/molecule-162776.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(4-bromobutoxy)-1,2-dihydroquinolin-2-one
IUPAC Traditional name
7-(4-bromobutoxy)-1H-quinolin-2-one
Synonyms
7-(4-Bromobutoxy)-2(1H)-quinolinone
7-(4-Bromobutoxy)-quinoline-2(1H)-one
CAS Number
203395-59-9
PubChem SID
162256911
PubChem CID
10756315

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B681980 external link Add to cart
PubChem 10756315 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 10756315 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.563767  H Acceptors
H Donor LogD (pH = 5.5) 2.8667786 
LogD (pH = 7.4) 2.8667784  Log P 2.8667786 
Molar Refractivity 73.5792 cm3 Polarizability 26.881815 Å3
Polar Surface Area 38.33 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
Dichloromethane expand Show data source
Apperance
Peachy Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • 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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