pyrazine-2-carboximidic acid

• ChemBase ID: 105972
• Molecular Formular: C5H5N3O
• Molecular Mass: 123.1127
• Monoisotopic Mass: 123.0432618
• SMILES: OC(=N)c1cnccn1
• Canonical SMILES: OC(=N)c1cnccn1
• InChI: InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)
• InChIKey: IPEHBUMCGVEMRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazine-2-carboximidic acid
• IUPAC Traditional name: pirazinamida
• Synonyms: Pyrazinecarboxamide; PYRAZINAMIDE

Database IDs

• CAS Number: 98-96-4
• EC Number: 202-717-6
• PubChem SID: 162092859
• PubChem CID: 1046

CALCULATED PROPERTIES

• Acid pKa: 8.38868
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.41855183
• LogD (pH = 7.4): -0.44869873
• Log P: -0.40600428
• Molar Refractivity: 41.3872 cm^3
• Polarizability: 11.582693 Å^3
• Polar Surface Area: 69.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-191°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UQ2275000

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02195473

Crystalline
Purity: 99%