pyrimidin-1-ium-1-olate

• ChemBase ID: 140952
• Molecular Formular: C4H4N2O
• Molecular Mass: 96.08736
• Monoisotopic Mass: 96.03236276
• SMILES: c1cnc[n+](c1)[O-]
• Canonical SMILES: [O-][n+]1cccnc1
• InChI: InChI=1S/C4H4N2O/c7-6-3-1-2-5-4-6/h1-4H
• InChIKey: OQZGLXOADHKTDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidin-1-ium-1-olate
• IUPAC Traditional name: pyrimidin-1-ium-1-olate
• Synonyms: Pyrimidine 1-oxide; Pyrimidine N-oxide; 嘧啶 1-氧化物; 嘧啶 N-氧化物

Database IDs

• CAS Number: 17043-94-6
• MDL Number: MFCD09265155
• PubChem SID: 162235189; 24885634
• PubChem CID: 140172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2656016
• LogD (pH = 7.4): -1.2656015
• Log P: -1.2656015
• Molar Refractivity: 25.7231 cm^3
• Polarizability: 9.0413 Å^3
• Polar Surface Area: 38.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 681350

Packaging
1, 5 g in glass bottle