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

• ChemBase ID: 291912
• Molecular Formular: C5H3Cl2N3O
• Molecular Mass: 192.00282
• Monoisotopic Mass: 190.96531709
• SMILES: Nc1c(C=O)nc(Cl)c(Cl)n1
• Canonical SMILES: O=Cc1nc(Cl)c(nc1N)Cl
• InChI: InChI=1S/C5H3Cl2N3O/c6-3-4(7)10-5(8)2(1-11)9-3/h1H,(H2,8,10)
• InChIKey: FSCCNYNDDCDAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89167-48-6
• PubChem SID: 180677443
• PubChem CID: 13367871

CALCULATED PROPERTIES

• Acid pKa: 17.340958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9889216
• LogD (pH = 7.4): 1.9889216
• Log P: 1.9889216
• Molar Refractivity: 44.6891 cm^3
• Polarizability: 15.727199 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%