2-methyl-4-nitropyridin-1-ium-1-olate

• ChemBase ID: 6992
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: [N+](=O)([O-])c1cc([n+]([O-])cc1)C
• Canonical SMILES: [O-][N+](=O)c1cc[n+](c(c1)C)[O-]
• InChI: InChI=1S/C6H6N2O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3
• InChIKey: FTTIAVRPJGCXAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-nitropyridin-1-ium-1-olate; 2-methyl-4-nitro-1$l^{5}-pyridin-1-one
• IUPAC Traditional name: 2-methyl-4-nitropyridin-1-ium-1-olate; 2-methyl-4-nitro-1$l^{5}-pyridin-1-one
• Synonyms: 2-Methyl-4-nitropyridinium-1-olate; 4-Nitro-2-picoline N-oxide; 2-Methyl-4-nitropyridine N-oxide; 2-Methyl-4-nitropyridine 1-oxide; 4-Nitro-2-picoline-N-oxide; 4-Nitro-2-picoline N-oxide; 2-methyl-4-nitropyridin-1-ium-1-olate; 4-Nitro-2-methylpyridine 1-Oxide; 4-Nitro-α-picoline N-Oxide; NSC 27962; 4-NITRO-2-PICOLINE N-OXIDE; 4-硝基-2-甲基吡啶 N-氧化物; 4-硝基-2-甲基吡啶-N-氧化物

Database IDs

• CAS Number: 5470-66-6
• EC Number: 000-000-0
• MDL Number: MFCD00014625
• Beilstein Number: 135501
• PubChem SID: 24868982; 160970299
• PubChem CID: 95291

CALCULATED PROPERTIES

• Acid pKa: 18.455158
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.38149267
• LogD (pH = 7.4): -0.38149142
• Log P: -0.38149142
• Molar Refractivity: 38.3749 cm^3
• Polarizability: 13.6497345 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid; yellow to light orange
• Melting Point: 150-152°C; 154-156°C; 154-158°C; 155-159 °C(lit.); 155-159°C; 158 - 159°C
• Hydrophobicity(logP): 0.282

Safety Information

• Storage Warning: Harmful/Irritant/Carcinogenic/Mutagenic/Store under Argon; IRRITANT
• RTECS: UT5710000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40; 36/37/38-68
• Safety Statements: 22-26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351; H341-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6N2O3

DETAILS

MP Biomedicals - 02155921

Yellow to light orange powder.

MP Biomedicals - 05224996

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 454850

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - M325630

A nitroheterocyclic compound and its potential suitability as radiosensitizer for cancer radiotherapy.

REFERENCES

• Walton, M., et al.: Biochem. Pharmacol., 36, 887 (1987)
• Brown, J., et al.: Cancer Res., 59, 5863 (1987)