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4664-01-1 molecular structure
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1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione

ChemBase ID: 54322
Molecular Formular: C7H4N2O2
Molecular Mass: 148.11886
Monoisotopic Mass: 148.02727738
SMILES and InChIs

SMILES:
c1cncc2c1C(=O)NC2=O
Canonical SMILES:
O=C1NC(=O)c2c1cncc2
InChI:
InChI=1S/C7H4N2O2/c10-6-4-1-2-8-3-5(4)7(11)9-6/h1-3H,(H,9,10,11)
InChIKey:
SJSABZBUTDSWMJ-UHFFFAOYSA-N

Cite this record

CBID:54322 http://www.chembase.cn/molecule-54322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione
IUPAC Traditional name
2H-pyrrolo[3,4-c]pyridine-1,3-dione
Synonyms
3,4-Pyridinedicarboximide
1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione
Pyridine-3,4-dicarboximide
3,4-Pyridinedicarboximide
1H-Pyrrolo[3,4-c]pyridine-1,3(2H)-dione
Cinchomeronimide
2,3-Dihydro-1,3-dioxo-1H-pyrrolo[3,4-c]pyridine
Pyridine-3,4-dicarboximide 99%
吡啶-3,4-二甲酰亚胺
CAS Number
4664-01-1
MDL Number
MFCD00013439
PubChem SID
24859385
162059085
PubChem CID
72926

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9109817  H Acceptors
H Donor LogD (pH = 5.5) -0.526072 
LogD (pH = 7.4) -0.6394931  Log P -0.5242494 
Molar Refractivity 37.1579 cm3 Polarizability 13.3265085 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)
Melting Point
230-232°C expand Show data source
231 - 233°C expand Show data source
232-235 °C(lit.) expand Show data source
232-235°C expand Show data source
Hydrophobicity(logP)
0.632 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon expand Show data source
RTECS
US7966000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C7H4N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 328588 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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