pyrazine-2,3-dicarboxamide

• ChemBase ID: 112066
• Molecular Formular: C6H6N4O2
• Molecular Mass: 166.13744
• Monoisotopic Mass: 166.04907545
• SMILES: NC(=O)c1nccnc1C(=O)N
• Canonical SMILES: NC(=O)c1nccnc1C(=O)N
• InChI: InChI=1S/C6H6N4O2/c7-5(11)3-4(6(8)12)10-2-1-9-3/h1-2H,(H2,7,11)(H2,8,12)
• InChIKey: TZMYZOQDDVSLJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazine-2,3-dicarboxamide
• IUPAC Traditional name: pyrazine-2,3-dicarboxamide
• Synonyms: 2,3-Pyrazinedicarboxamide; 2,3-PYRAZINE DICARBOXAMIDE; 2,3-吡嗪二甲酰胺

Database IDs

• CAS Number: 6164-78-9
• EC Number: 228-197-0
• MDL Number: MFCD00006133
• PubChem SID: 162097506; 24898679
• PubChem CID: 73173

CALCULATED PROPERTIES

• Acid pKa: 10.728305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9891155
• LogD (pH = 7.4): -1.988936
• Log P: -1.9891177
• Molar Refractivity: 39.157 cm^3
• Polarizability: 14.394336 Å^3
• Polar Surface Area: 111.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H6N4O2

DETAILS

MP Biomedicals - 05222381

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P56151

Packaging
5 g in glass bottle