6-(5-chloropyridin-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-one

• ChemBase ID: 177484
• Molecular Formular: C11H7ClN4O
• Molecular Mass: 246.65248
• Monoisotopic Mass: 246.03083854
• SMILES: c1cnc2c(n1)C(=O)N(C2)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)N1Cc2c(C1=O)nccn2
• InChI: InChI=1S/C11H7ClN4O/c12-7-1-2-9(15-5-7)16-6-8-10(11(16)17)14-4-3-13-8/h1-5H,6H2
• InChIKey: ZWMNDASTKOEZHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-chloropyridin-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-one
• IUPAC Traditional name: 6-(5-chloropyridin-2-yl)-7H-pyrrolo[3,4-b]pyrazin-5-one
• Synonyms: 6-(5-Chloro-2-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-one; Eszopiclone Impurity C; RP 48497 (Eszopiclone Impurity C)

Database IDs

• CAS Number: 148891-53-6
• PubChem SID: 164233394
• PubChem CID: 46782904

CALCULATED PROPERTIES

• Acid pKa: 12.268432
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.69322705
• LogD (pH = 7.4): 0.6932252
• Log P: 0.6932311
• Molar Refractivity: 61.0154 cm^3
• Polarizability: 23.316803 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow Solid
• Melting Point: 226-228°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - R700900

Eszopiclone Impurity C.

REFERENCES

• Vire, J.C., et al.: Talanta, 40, 313 (1993)
• Sha, Yu., et al.: Molecules, 13, 1817 (1993)