4-nitroquinolin-1-ium-1-olate

• ChemBase ID: 82232
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 56-57-5
• EC Number: 200-281-1
• MDL Number: MFCD00006738
• Beilstein Number: 165756
• PubChem SID: 162069351; 24867959; 24897854
• PubChem CID: 5955
• CHEBI ID: 16907
• CHEMBL: 127655
• Chemspider ID: 5740
• KEGG ID: C03474
• Wikipedia Title: 4-Nitroquinoline_1-oxide

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.97167647
• LogD (pH = 7.4): 0.9718631
• Log P: 0.9718655
• Molar Refractivity: 49.8616 cm^3
• Polarizability: 19.283693 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: acetone: soluble, clear to hazy
• Apperance: yellow to brown
• Melting Point: 144 - 146°C; 154 deg. C; 154-156 °C(lit.); 154-156°C
• Hydrophobicity(logP): 1.167

Safety Information

• Storage Condition: 0°C
• RTECS: VC2100000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: II
• Australian Hazchem: 2XE
• Risk Statements: 45; 45-46; R:25
• Safety Statements: 53-36-45; 53-45; S:28-36/37/39-45-53
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 否
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• Main Hazard: causes DNA adducts. lactobacillus is being investigated for antigenotoxocity it causes.
• GHS Hazard statements: H340-H350; H350
• GHS Precautionary statements: P201-P308 + P313; P281-P201-P202-P308+P313-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type P2 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%; 95%; 98%; 98+%
• Grade: analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C9H6N2O3

DETAILS

MP Biomedicals - 02155926

(4-Nitroquinoline-1-oxide) Yellow-brown powder. May yield a hazy solution in acetone. SUSPECTED CANCER AGENT!

Sigma Aldrich - N8141

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

• Powerful mutagen, forming charge-transfer complexes with deoxynucleotides: Biochemistry, 17, 1352 (1978); 18, 3833 (1979).