3-amino-5,6-dichloropyrazine-2-carboxamide

• ChemBase ID: 289119
• Molecular Formular: C5H4Cl2N4O
• Molecular Mass: 207.01746
• Monoisotopic Mass: 205.97621613
• SMILES: NC(=O)c1c(N)nc(Cl)c(Cl)n1
• Canonical SMILES: NC(=O)c1nc(Cl)c(nc1N)Cl
• InChI: InChI=1S/C5H4Cl2N4O/c6-2-3(7)11-4(8)1(10-2)5(9)12/h(H2,8,11)(H2,9,12)
• InChIKey: YAUJFGUNNMAZQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5,6-dichloropyrazine-2-carboxamide
• IUPAC Traditional name: 3-amino-5,6-dichloropyrazine-2-carboxamide
• Synonyms: 3-Amino-5,6-dichloropyrazine-2-carboxamide

Database IDs

• CAS Number: 14229-27-7
• PubChem SID: 180674650
• PubChem CID: 70700319

CALCULATED PROPERTIES

• Acid pKa: 13.3702135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83836687
• LogD (pH = 7.4): 0.8383673
• Log P: 0.83836687
• Molar Refractivity: 47.1967 cm^3
• Polarizability: 16.726707 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%