pyrazine-2-carbaldehyde

• ChemBase ID: 78412
• Molecular Formular: C5H4N2O
• Molecular Mass: 108.09806
• Monoisotopic Mass: 108.03236276
• SMILES: n1c(cncc1)C=O
• Canonical SMILES: O=Cc1cnccn1
• InChI: InChI=1S/C5H4N2O/c8-4-5-3-6-1-2-7-5/h1-4H
• InChIKey: DXBWJLDFSICTIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazine-2-carbaldehyde
• IUPAC Traditional name: pyrazine-2-carbaldehyde
• Synonyms: 2-pyrazinecarbaldehyde; Pyrazine-2-carbaldehyde; 2-Formylpyrazine; Pyrazine-2-carboxaldehyde

Database IDs

• CAS Number: 5780-66-5
• MDL Number: MFCD02179278
• PubChem SID: 162043179
• PubChem CID: 11274980

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.07505424
• LogD (pH = 7.4): -0.075053595
• Log P: -0.07505359
• Molar Refractivity: 27.943 cm^3
• Polarizability: 10.462588 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-130°C/30mm

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold

Product Information

• Purity: 95%; 95+%; 97%; 98%