Description

Isonicotinonitrile 1-oxide (CAS No. 14906-59-3) is a high-purity heterocyclic organic compound with the molecular formula C₆H₄N₂O. This specialized chemical, also known by its IUPAC name 1-oxidopyridin-1-ium-4-carbonitrile, features a pyridine ring functionalized with a nitrile group at the 4-position and an N-oxide moiety. Its unique structure makes it a valuable intermediate in pharmaceutical synthesis, agrochemical research, and coordination chemistry. Available in >98% purity by HPLC, this compound is supplied as a crystalline solid with rigorous QC validation including NMR, FTIR, and mass spectrometry. Store under inert atmosphere at 2-8°C to maintain stability.

Properties

• CAS Number: 14906-59-3
• Complexity: 129
• IUPAC Name: 1-oxidopyridin-1-ium-4-carbonitrile
• InChI: InChI=1S/C6H4N2O/c7-5-6-1-3-8(9)4-2-6/h1-4H
• InChI Key: QNCSFBSIWVBTHE-UHFFFAOYSA-N
• Exact Mass: 120.032362755
• Molecular Formula: C6H4N2O
• Molecular Weight: 120.11
• SMILES: C1=C[N+](=CC=C1C#N)[O-]
• Topological: 49.3
• Monoisotopic Mass: 120.032362755
• Synonyms: 14906-59-3, 4-Cyanopyridine 1-oxide, 4-Pyridinecarbonitrile, 1-oxide, 4-Cyanopyridine oxide, 4-Pyridinecarbonitrile 1-oxide, Isonicotinonitrile 1-oxide, EINECS 238-974-6, NSC 132883, AI3-62176, DTXCID7034832, DTXSID3065827, 238-974-6, inchi=1/c6h4n2o/c7-5-6-1-3-8(9)4-2-6/h1-4, 4-Cyanopyridine N-oxide, 4-Cyanopyridinium-1-olate, 1-oxidopyridin-1-ium-4-carbonitrile, 4-Cyanopyridine-N-oxide, 4-cyanopyridin-1-ium-1-olate, MFCD00006205, iso-Nicotinonitrile N-Oxide, NSC-132883, Isonicotinonitrile, 1-oxide, Isonicotinonitrile N-Oxide, Isonicotinonitrile-N-Oxide, SCHEMBL190424, 785Q6G4KRB, 4-Cyanopyridine N-oxide, 96%, CHEMBL5206267, QNCSFBSIWVBTHE-UHFFFAOYSA-N, BCP18494, CL0281, NSC132883, AKOS015891508, AC-37441, SY035733, DB-026226, NS00024878, EN300-156540, 4-cyanopyridinium-1-olate; 4-cyanopyridine oxide; 4-pyridinecarbonitrile 1-oxide

Application

Isonicotinonitrile 1-oxide serves as a key precursor in the synthesis of antitubercular agents and other nitrogen-containing heterocycles. Its electron-deficient pyridine N-oxide structure facilitates metal coordination in catalyst design for cross-coupling reactions. Researchers utilize this compound as a building block for isoniazid derivatives in medicinal chemistry applications. The nitrile group offers versatile transformation potential through reduction, hydrolysis, or cycloaddition reactions.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 4 (100%)
• STOT SE 3 (97.5%)

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