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4664-00-0 molecular structure
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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 and InChIs

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

Cite this record

CBID:177298 http://www.chembase.cn/molecule-177298.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
4664-00-0
MDL Number
MFCD00023018
PubChem SID
164233208
PubChem CID
72829

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 72829 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.810969  H Acceptors
H Donor LogD (pH = 5.5) -0.15896393 
LogD (pH = 7.4) -0.80824697  Log P -0.13839906 
Molar Refractivity 36.7859 cm3 Polarizability 13.331472 Å3
Polar Surface Area 59.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Brown Solid expand Show data source
Melting Point
233-234°C expand Show data source
241 - 243°C expand Show data source
Hydrophobicity(logP)
0.632 expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Quivet, E., et al.: Toxicol. Environ. Chem., 86, 195 (2004)
  • • Abdel-Aziz, A., et al.: Eur. J. Med. Chem., 42, 614 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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