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1127-45-3 molecular structure
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8-hydroxyquinolin-1-ium-1-olate

ChemBase ID: 70460
Molecular Formular: C9H7NO2
Molecular Mass: 161.15738
Monoisotopic Mass: 161.04767847
SMILES and InChIs

SMILES:
[n+]1(cccc2cccc(c12)O)[O-]
Canonical SMILES:
[O-][n+]1cccc2c1c(O)ccc2
InChI:
InChI=1S/C9H7NO2/c11-8-5-1-3-7-4-2-6-10(12)9(7)8/h1-6,11H
InChIKey:
FJKUOCCQEBLPNX-UHFFFAOYSA-N

Cite this record

CBID:70460 http://www.chembase.cn/molecule-70460.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-hydroxyquinolin-1-ium-1-olate
IUPAC Traditional name
8-hydroxyquinolin-1-ium-1-olate
Synonyms
8-Hydroxyquinoline 1-oxide
Quinolin-8-ol N-oxide
8-Hydroxyquinoline N-oxide
8-Hydroxyquinoline N-oxide
8-Quinolinol N-oxide
8-Quinolinol 1-Oxide
8-Hydroxyquinoline 1-Oxide
o-Hydroxyquinoline N-Oxide
NSC 21656
8-羟基喹啉氮氧化物
8-羟基喹啉-N-氧化物
CAS Number
1127-45-3
EC Number
214-430-3
MDL Number
MFCD00006739
Beilstein Number
128737
PubChem SID
24847483
162036176
PubChem CID
14312

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.586057  H Acceptors
H Donor LogD (pH = 5.5) 0.72796017 
LogD (pH = 7.4) 0.70112973  Log P 0.728316 
Molar Refractivity 45.8677 cm3 Polarizability 18.017443 Å3
Polar Surface Area 45.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
DMSO expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
135-138 °C expand Show data source
135-138 °C(lit.) expand Show data source
136-138°C expand Show data source
138-140°C expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Hygroscopic expand Show data source
RTECS
VC8238500 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C9H7NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 122335 external link
Packaging
5, 10 g in glass bottle
Toronto Research Chemicals - H953270 external link
A quinoline derivative; shows mutagenic activity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bradford, M., et al.: Anal. Biochem., 72, 248 (1976)
  • • Sigler, K., et al.: Folia Microbiol., 44, 587 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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