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2598-31-4 molecular structure
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1-(8-hydroxyquinolin-5-yl)ethan-1-one

ChemBase ID: 177263
Molecular Formular: C11H9NO2
Molecular Mass: 187.19466
Monoisotopic Mass: 187.06332853
SMILES and InChIs

SMILES:
c1cc(c2c(c1O)nccc2)C(=O)C
Canonical SMILES:
CC(=O)c1ccc(c2c1cccn2)O
InChI:
InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3
InChIKey:
HZTCLDNADGMACV-UHFFFAOYSA-N

Cite this record

CBID:177263 http://www.chembase.cn/molecule-177263.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(8-hydroxyquinolin-5-yl)ethan-1-one
IUPAC Traditional name
5ACETYL8quinolinol
Synonyms
1-(8-Hydroxy-5-quinolinyl)-ethanone
8-Hydroxy-5-quinolyl Methyl Ketone
5-Acetyl-8-hydroxyquinoline
5-Acetyl-8-quinolinol
5-Acetyloxine
NSC 40901
NSC 523017
NSC 68447
Quinacetol
CAS Number
2598-31-4
PubChem SID
164233173
PubChem CID
95877

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC Q550540 external link Add to cart
PubChem 95877 external link
Data Source Data ID Price
TRC
Q550540 external link Add to cart Please log in.
Data Source Data ID
PubChem 95877 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.4474344  H Acceptors
H Donor LogD (pH = 5.5) 1.3769627 
LogD (pH = 7.4) 1.108727  Log P 1.3849827 
Molar Refractivity 52.363 cm3 Polarizability 21.299042 Å3
Polar Surface Area 50.19 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
Methanol expand Show data source
Apperance
Pale Brown Solid expand Show data source
Melting Point
110-112°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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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