5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-dione

• ChemBase ID: 177298
• Molecular Formular: C7H4N2O2
• Molecular Mass: 148.11886
• Monoisotopic Mass: 148.02727738
• SMILES: c1ccnc2c1C(=O)NC2=O
• Canonical SMILES: O=C1NC(=O)c2c1nccc2
• InChI: InChI=1S/C7H4N2O2/c10-6-4-2-1-3-8-5(4)7(11)9-6/h1-3H,(H,9,10,11)
• InChIKey: ZRKGTINFVOLLNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-dione
• IUPAC Traditional name: 6H-pyrrolo[3,4-b]pyridine-5,7-dione
• Synonyms: 5H-Pyrrolo[3,4-b]pyridine-5,7(6H)-dione; 2,3-Pyridinedicarboximide; NSC 405554; Quinolinimide; 5H-Pyrrolo[3,4-b]pyridine-5,7(6H)-dione; 5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-dione

Database IDs

• CAS Number: 4664-00-0
• MDL Number: MFCD00023018
• PubChem SID: 164233208
• PubChem CID: 72829

CALCULATED PROPERTIES

• Acid pKa: 6.810969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15896393
• LogD (pH = 7.4): -0.80824697
• Log P: -0.13839906
• Molar Refractivity: 36.7859 cm^3
• Polarizability: 13.331472 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Brown Solid
• Melting Point: 233-234°C; 241 - 243°C
• Hydrophobicity(logP): 0.632

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95%; 95+%

REFERENCES

• Quivet, E., et al.: Toxicol. Environ. Chem., 86, 195 (2004)
• Abdel-Aziz, A., et al.: Eur. J. Med. Chem., 42, 614 (2004)