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54675-23-9 molecular structure
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6-bromo-4-hydroxy-1,2-dihydroquinolin-2-one

ChemBase ID: 245641
Molecular Formular: C9H6BrNO2
Molecular Mass: 240.05344
Monoisotopic Mass: 238.95819044
SMILES and InChIs

SMILES:
c1c(c2c([nH]c1=O)ccc(c2)Br)O
Canonical SMILES:
Brc1ccc2c(c1)c(O)cc(=O)[nH]2
InChI:
InChI=1S/C9H6BrNO2/c10-5-1-2-7-6(3-5)8(12)4-9(13)11-7/h1-4H,(H2,11,12,13)
InChIKey:
DQFPMEMMMGZBKU-UHFFFAOYSA-N

Cite this record

CBID:245641 http://www.chembase.cn/molecule-245641.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-4-hydroxy-1,2-dihydroquinolin-2-one
IUPAC Traditional name
6-bromo-4-hydroxy-1H-quinolin-2-one
Synonyms
6-Bromo-4-hydroxyquinolin-2(1H)-one
6-bromo-4-hydroxy-1,2-dihydroquinolin-2-one
CAS Number
54675-23-9
MDL Number
MFCD11847588
PubChem SID
164301551
PubChem CID
54689446

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54689446 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.4042754  H Acceptors
H Donor LogD (pH = 5.5) 1.5614067 
LogD (pH = 7.4) 0.5811621  Log P 1.6123481 
Molar Refractivity 54.7943 cm3 Polarizability 19.659142 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.66 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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