3-amino-5-chloropyrazine-2-carbaldehyde

• ChemBase ID: 801546
• Molecular Formular: C5H4ClN3O
• Molecular Mass: 157.55776
• Monoisotopic Mass: 157.00428944
• SMILES: c1(c(ncc(n1)Cl)C=O)N
• Canonical SMILES: Nc1nc(Cl)cnc1C=O
• InChI: InChI=1S/C5H4ClN3O/c6-4-1-8-3(2-10)5(7)9-4/h1-2H,(H2,7,9)
• InChIKey: JZAIIAXTVGCHJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-chloropyrazine-2-carbaldehyde
• IUPAC Traditional name: 3-amino-5-chloropyrazine-2-carbaldehyde
• Synonyms: 2-PYRAZINECARBOXALDEHYDE, 3-AMINO-5-CHLORO-

Database IDs

• CAS Number: 89284-25-3

CALCULATED PROPERTIES

• Acid pKa: 17.081928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1646998
• LogD (pH = 7.4): 1.1646998
• Log P: 1.1646998
• Molar Refractivity: 38.823 cm^3
• Polarizability: 13.660859 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%