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

• ChemBase ID: 66822
• Molecular Formular: C12H9N3
• Molecular Mass: 195.21996
• Monoisotopic Mass: 195.0796473
• SMILES: [nH]1c(cc2nccnc12)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1cc2c([nH]1)nccn2
• InChI: InChI=1S/C12H9N3/c1-2-4-9(5-3-1)10-8-11-12(15-10)14-7-6-13-11/h1-8H,(H,14,15)
• InChIKey: ONJMAXYFHBVNTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-5H-pyrrolo[2,3-b]pyrazine
• IUPAC Traditional name: 6-phenyl-5H-pyrrolo[2,3-b]pyrazine
• Synonyms: 2-Phenyl-4,7-diazaindole

Database IDs

• CAS Number: 78605-10-4
• MDL Number: MFCD01312547
• PubChem SID: 162032558
• PubChem CID: 339916

CALCULATED PROPERTIES

• Acid pKa: 12.856233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9558121
• LogD (pH = 7.4): 1.9571829
• Log P: 1.9572018
• Molar Refractivity: 57.425 cm^3
• Polarizability: 24.124804 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%