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56-57-5 molecular structure
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4-nitroquinolin-1-ium-1-olate

ChemBase ID: 82232
Molecular Formular: C9H6N2O3
Molecular Mass: 190.15554
Monoisotopic Mass: 190.03784206
SMILES and InChIs

SMILES:
[N+](=O)(c1cc[n+](c2ccccc12)[O-])[O-]
Canonical SMILES:
[O-][N+](=O)c1cc[n+](c2c1cccc2)[O-]
InChI:
InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H
InChIKey:
YHQDZJICGQWFHK-UHFFFAOYSA-N

Cite this record

CBID:82232 http://www.chembase.cn/molecule-82232.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-nitroquinolin-1-ium-1-olate
IUPAC Traditional name
4-nitroquinoline-1-oxide
Synonyms
4-nitroquinolin-1-ium-1-olate
4-nitroquinolinium-1-olate
4-Nitroquinoline 1-oxide
4-NQO
4-Nitroquinoline N-oxide
4-Nitroquinoline-1-oxide
4-NITROQUINOLINE N-OXIDE
4-Nitroquinoline 1-oxide
1-氧化-4-硝基喹啉
4-硝基喹啉-N-氧化物
4-硝基喹啉氧化物
CAS Number
56-57-5
EC Number
200-281-1
MDL Number
MFCD00006738
Beilstein Number
165756
PubChem SID
24897854
162069351
24867959
PubChem CID
5955
CHEBI ID
16907
CHEMBL
127655
Chemspider ID
5740
KEGG ID
C03474
Wikipedia Title
4-Nitroquinoline_1-oxide

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.97167647  LogD (pH = 7.4) 0.9718631 
Log P 0.9718655  Molar Refractivity 49.8616 cm3
Polarizability 19.283693 Å3 Polar Surface Area 70.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
acetone: soluble, clear to hazy expand Show data source
Apperance
yellow to brown expand Show data source
Melting Point
144 - 146°C expand Show data source
154 deg. C expand Show data source
154-156 °C(lit.) expand Show data source
154-156°C expand Show data source
Hydrophobicity(logP)
1.167 expand Show data source
Storage Condition
0°C expand Show data source
RTECS
VC2100000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
II expand Show data source
Australian Hazchem
2XE expand Show data source
Risk Statements
45 expand Show data source
45-46 expand Show data source
R:25 expand Show data source
Safety Statements
53-36-45 expand Show data source
53-45 expand Show data source
S:28-36/37/39-45-53 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
Main Hazard
causes DNA adducts. lactobacillus is being investigated for antigenotoxocity it causes. expand Show data source
GHS Hazard statements
H340-H350 expand Show data source
H350 expand Show data source
GHS Precautionary statements
P201-P308 + P313 expand Show data source
P281-P201-P202-P308+P313-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% expand Show data source
95% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Empirical Formula (Hill Notation)
C9H6N2O3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02155926 external link
(4-Nitroquinoline-1-oxide) Yellow-brown powder. May yield a hazy solution in acetone. SUSPECTED CANCER AGENT!
Sigma Aldrich - N8141 external link
Biochem/physiol Actions
在试验条件下可诱发皮肤和肺肿瘤。
包装
1, 5 g in poly bottle
250 mg in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Powerful mutagen, forming charge-transfer complexes with deoxynucleotides: Biochemistry, 17, 1352 (1978); 18, 3833 (1979).
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PATENTS

PATENTS

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INTERNET

INTERNET

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