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99973-51-0 molecular structure
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2-chloro-1-(8-hydroxyquinolin-5-yl)ethan-1-one

ChemBase ID: 52835
Molecular Formular: C11H8ClNO2
Molecular Mass: 221.63972
Monoisotopic Mass: 221.02435618
SMILES and InChIs

SMILES:
c12c(c(ccc1C(=O)CCl)O)nccc2
Canonical SMILES:
ClCC(=O)c1ccc(c2c1cccn2)O
InChI:
InChI=1S/C11H8ClNO2/c12-6-10(15)7-3-4-9(14)11-8(7)2-1-5-13-11/h1-5,14H,6H2
InChIKey:
DJMNIRANZDQCCJ-UHFFFAOYSA-N

Cite this record

CBID:52835 http://www.chembase.cn/molecule-52835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-(8-hydroxyquinolin-5-yl)ethan-1-one
IUPAC Traditional name
2-chloro-1-(8-hydroxyquinolin-5-yl)ethanone
Synonyms
2-Chloro-1-(8-hydroxyquinolin-5-yl)ethanone
CAS Number
99973-51-0
MDL Number
MFCD17011831
PubChem SID
162057598
PubChem CID
13427410

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
057525 external link Add to cart Please log in.
Data Source Data ID
PubChem 13427410 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.409301  H Acceptors
H Donor LogD (pH = 5.5) 1.916729 
LogD (pH = 7.4) 1.6291133  Log P 1.9223264 
Molar Refractivity 57.1162 cm3 Polarizability 23.104923 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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