4-cyanopyridin-1-ium-1-olate

• ChemBase ID: 61611
• Molecular Formular: C6H4N2O
• Molecular Mass: 120.10876
• Monoisotopic Mass: 120.03236276
• SMILES: c1cc(cc[n+]1[O-])C#N
• Canonical SMILES: N#Cc1cc[n+](cc1)[O-]
• InChI: InChI=1S/C6H4N2O/c7-5-6-1-3-8(9)4-2-6/h1-4H
• InChIKey: QNCSFBSIWVBTHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyanopyridin-1-ium-1-olate
• IUPAC Traditional name: 4-cyanopyridine oxide; 4-cyanopyridin-1-ium-1-olate
• Synonyms: 1-Oxide-4-pyridinecarbonitrile; 1-Oxide-isonicotinonitrile; 4-Cyanopyridine 1-Oxide; 4-Cyanopyridine Oxide; NSC 132883; 4-Cyanopyridine-N-oxide; Isonicotinonitrile 1-oxide; 4-Cyanopyridine N-oxide; 4-Cyanopyridine N-oxide; 异烟酸腈1-氧化物; 4-氰基吡啶N-氧化物

Database IDs

• CAS Number: 14906-59-3
• EC Number: 238-974-6
• MDL Number: MFCD00006205
• PubChem SID: 162027352; 24848520
• PubChem CID: 84684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6484907
• LogD (pH = 7.4): -0.6484874
• Log P: -0.6484873
• Molar Refractivity: 33.3122 cm^3
• Polarizability: 11.740766 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Pale-Green Solid
• Melting Point: 223-225 °C(lit.); 223-225°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >98%; 96%
• Empirical Formula (Hill Notation): C6H4N2O

DETAILS

Sigma Aldrich - 142352

Packaging
5 g in glass bottle

Toronto Research Chemicals - C987700

Anti-bacterial agent.

REFERENCES

• Banfi, E., et al.: J. Chemotherapy, 5(3)
• 164 (3)