5H-pyrrolo[2,3-b]pyrazine

• ChemBase ID: 66738
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: [nH]1ccc2nccnc12
• Canonical SMILES: c1cnc2c(n1)[nH]cc2
• InChI: InChI=1S/C6H5N3/c1-2-8-6-5(1)7-3-4-9-6/h1-4H,(H,8,9)
• InChIKey: HFTVJMFWJUFBNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H-pyrrolo[2,3-b]pyrazine
• IUPAC Traditional name: 5H-pyrrolo[2,3-b]pyrazine
• Synonyms: 4,7-Diazaindole

Database IDs

• CAS Number: 4745-93-1
• MDL Number: MFCD09834819
• PubChem SID: 162032474
• PubChem CID: 5370803

CALCULATED PROPERTIES

• Acid pKa: 14.071873
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38835746
• LogD (pH = 7.4): 0.38995484
• Log P: 0.38997534
• Molar Refractivity: 32.4113 cm^3
• Polarizability: 13.087206 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%