pyrazin-1-ium-1-olate

• ChemBase ID: 141443
• Molecular Formular: C4H4N2O
• Molecular Mass: 96.08736
• Monoisotopic Mass: 96.03236276
• SMILES: c1c[n+](ccn1)[O-]
• Canonical SMILES: [O-][n+]1ccncc1
• InChI: InChI=1S/C4H4N2O/c7-6-3-1-5-2-4-6/h1-4H
• InChIKey: RUIZBQQGWNBRFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazin-1-ium-1-olate
• IUPAC Traditional name: pyrazin-1-ium-1-olate
• Synonyms: Pyrazine-1-oxide; Pyrazine N-oxide; 吡嗪-1-氧化物; 吡嗪-N-氧化物

Database IDs

• CAS Number: 2423-65-6
• MDL Number: MFCD00190582
• PubChem SID: 24885421; 162235677
• PubChem CID: 137595

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.7222563
• LogD (pH = 7.4): -1.722256
• Log P: -1.722256
• Molar Refractivity: 25.4337 cm^3
• Polarizability: 9.0378475 Å^3
• Polar Surface Area: 38.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-116 °C

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H315-H318-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338
• 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
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H4N2O

DETAILS

Sigma Aldrich - 678260

Packaging
1, 5 g in glass bottle