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86-95-3 molecular structure
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4-hydroxy-1,2-dihydroquinolin-2-one

ChemBase ID: 34944
Molecular Formular: C9H7NO2
Molecular Mass: 161.15738
Monoisotopic Mass: 161.04767847
SMILES and InChIs

SMILES:
c1c(c2c([nH]c1=O)cccc2)O
Canonical SMILES:
O=c1cc(O)c2c([nH]1)cccc2
InChI:
InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)
InChIKey:
HDHQZCHIXUUSMK-UHFFFAOYSA-N

Cite this record

CBID:34944 http://www.chembase.cn/molecule-34944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-1,2-dihydroquinolin-2-one
IUPAC Traditional name
4-hydroxyquinolin-2(1H)-one
Synonyms
4-Hydroxyquinolin-2(1H)-one
CAS Number
86-95-3
MDL Number
MFCD00277932
PubChem SID
160998251
PubChem CID
54680871

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3052754  H Acceptors
H Donor LogD (pH = 5.5) 0.83685815 
LogD (pH = 7.4) 0.49342465  Log P 0.84359545 
Molar Refractivity 47.1715 cm3 Polarizability 16.764582 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
300°C expand Show data source
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
97% expand Show data source
98% expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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