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6164-78-9 molecular structure
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pyrazine-2,3-dicarboxamide

ChemBase ID: 112066
Molecular Formular: C6H6N4O2
Molecular Mass: 166.13744
Monoisotopic Mass: 166.04907545
SMILES and InChIs

SMILES:
NC(=O)c1nccnc1C(=O)N
Canonical SMILES:
NC(=O)c1nccnc1C(=O)N
InChI:
InChI=1S/C6H6N4O2/c7-5(11)3-4(6(8)12)10-2-1-9-3/h1-2H,(H2,7,11)(H2,8,12)
InChIKey:
TZMYZOQDDVSLJU-UHFFFAOYSA-N

Cite this record

CBID:112066 http://www.chembase.cn/molecule-112066.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyrazine-2,3-dicarboxamide
IUPAC Traditional name
pyrazine-2,3-dicarboxamide
Synonyms
2,3-Pyrazinedicarboxamide
2,3-PYRAZINE DICARBOXAMIDE
2,3-吡嗪二甲酰胺
CAS Number
6164-78-9
EC Number
228-197-0
MDL Number
MFCD00006133
PubChem SID
24898679
162097506
PubChem CID
73173

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 73173 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.728305  H Acceptors
H Donor LogD (pH = 5.5) -1.9891155 
LogD (pH = 7.4) -1.988936  Log P -1.9891177 
Molar Refractivity 39.157 cm3 Polarizability 14.394336 Å3
Polar Surface Area 111.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
248 °C (dec.)(lit.) 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
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H6N4O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05222381 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - P56151 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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