2,3-dimethyl-4-nitropyridin-1-ium-1-olate

• ChemBase ID: 77401
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: [n+]1(c(c(c(cc1)[N+](=O)[O-])C)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc[n+](c(c1C)C)[O-]
• InChI: InChI=1S/C7H8N2O3/c1-5-6(2)8(10)4-3-7(5)9(11)12/h3-4H,1-2H3
• InChIKey: CFMTVTYBZMKULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-4-nitropyridin-1-ium-1-olate
• IUPAC Traditional name: 2,3-dimethyl-4-nitropyridin-1-ium-1-olate
• Synonyms: 4-Nitro-2,3-lutidine-N-oxide; 2,3-Dimethyl-4-nitropyridine-N-oxide; 2,3-DiMethyl-4-nitropyridine 1-oxide; 2,3-Dimethyl-4-nitropyridine N-Oxide; 2,3-Dimethyl-4-nitropyridine 1-Oxide; 4-Nitro-2,3-lutidine N-Oxide; 4-Nitro-2,3-lutidine N-oxide; 2,3-Dimethyl-4-nitropyridine N-oxide; 4-Nitro-2,3-lutidine N-oxide; 2,3-二甲基-4-硝基吡啶 N-氧化物; 2,3-二甲基-4-硝基吡啶-N-氧化物

Database IDs

• CAS Number: 37699-43-7
• MDL Number: MFCD00065172
• Beilstein Number: 1569438
• PubChem SID: 24879648; 162042274
• PubChem CID: 148223

CALCULATED PROPERTIES

• Acid pKa: 19.821959
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.13192615
• LogD (pH = 7.4): 0.13192992
• Log P: 0.13192996
• Molar Refractivity: 43.4161 cm^3
• Polarizability: 15.394856 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid
• Melting Point: 88-90°C; 92-94°C; 94-98 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• RTECS: UT2807000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-68; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H341-H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H8N2O3

DETAILS

Sigma Aldrich - 559849

Packaging
25 g in glass bottle

Toronto Research Chemicals - N496450

Nitropyridine oxide derivatives show carcinogenicity and mutagenicity.

REFERENCES

• Nagao, M., et al.: Cancer Res., 32, 2369 (1972)