pyrazin-2-ol

• ChemBase ID: 67014
• Molecular Formular: C4H4N2O
• Molecular Mass: 96.08736
• Monoisotopic Mass: 96.03236276
• SMILES: c1(cnccn1)O
• Canonical SMILES: Oc1cnccn1
• InChI: InChI=1S/C4H4N2O/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)
• InChIKey: HUTNOYOBQPAKIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazin-2-ol
• IUPAC Traditional name: pyrazin-2-ol
• Synonyms: 2-(1H)-Pyrazinone; 2-Hydroxypyrazine; 2-Hydroxypyrazine; Pyrazin-2-ol; Pyrazine-2-ol

Database IDs

• CAS Number: 6270-63-9
• EC Number: 228-455-2
• MDL Number: MFCD00233966
• PubChem SID: 162032750
• PubChem CID: 72758

CALCULATED PROPERTIES

• Acid pKa: 10.899866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17121574
• LogD (pH = 7.4): -0.17134236
• Log P: -0.17120683
• Molar Refractivity: 24.0386 cm^3
• Polarizability: 9.1760025 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-190 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C4H4N2O

DETAILS

Sigma Aldrich - 740152

Packaging
1 g in glass bottle