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552330-94-6 molecular structure
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6-bromoquinolin-3-ol

ChemBase ID: 286746
Molecular Formular: C9H6BrNO
Molecular Mass: 224.05404
Monoisotopic Mass: 222.96327582
SMILES and InChIs

SMILES:
Oc1cc2cc(Br)ccc2nc1
Canonical SMILES:
Brc1ccc2c(c1)cc(cn2)O
InChI:
InChI=1S/C9H6BrNO/c10-7-1-2-9-6(3-7)4-8(12)5-11-9/h1-5,12H
InChIKey:
CURYXBCGKGDWCN-UHFFFAOYSA-N

Cite this record

CBID:286746 http://www.chembase.cn/molecule-286746.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromoquinolin-3-ol
IUPAC Traditional name
6-bromoquinolin-3-ol
Synonyms
6-Bromoquinolin-3-ol
6-BROMO-3-HYDROXYQUINOLINE
CAS Number
552330-94-6
MDL Number
MFCD09260430
PubChem SID
180672277
PubChem CID
17039651

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17039651 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.615972  H Acceptors
H Donor LogD (pH = 5.5) 2.5922298 
LogD (pH = 7.4) 2.5934494  Log P 2.5960877 
Molar Refractivity 49.583 cm3 Polarizability 20.25782 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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