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83609-87-4 molecular structure
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4-hydroxy-7-methyl-3-phenyl-1,2-dihydroquinolin-2-one

ChemBase ID: 74109
Molecular Formular: C16H13NO2
Molecular Mass: 251.27992
Monoisotopic Mass: 251.09462866
SMILES and InChIs

SMILES:
[nH]1c(=O)c(c(c2c1cc(cc2)C)O)c1ccccc1
Canonical SMILES:
Cc1ccc2c(c1)[nH]c(=O)c(c2O)c1ccccc1
InChI:
InChI=1S/C16H13NO2/c1-10-7-8-12-13(9-10)17-16(19)14(15(12)18)11-5-3-2-4-6-11/h2-9H,1H3,(H2,17,18,19)
InChIKey:
WEKPPTVMVCXCNH-UHFFFAOYSA-N

Cite this record

CBID:74109 http://www.chembase.cn/molecule-74109.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-7-methyl-3-phenyl-1,2-dihydroquinolin-2-one
IUPAC Traditional name
4-hydroxy-7-methyl-3-phenyl-1H-quinolin-2-one
Synonyms
4-Hydroxy-7-methyl-3-phenyl-1H-quinolin-2-one
4-hydroxy-7-methyl-3-phenyl-1,2-dihydroquinolin-2-one
CAS Number
83609-87-4
MDL Number
MFCD00100772
PubChem SID
162039028
PubChem CID
54680360

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54680360 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.906058  H Acceptors
H Donor LogD (pH = 5.5) 3.0234053 
LogD (pH = 7.4) 2.9074218  Log P 3.0251045 
Molar Refractivity 76.6648 cm3 Polarizability 28.188465 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
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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