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205692-63-3 molecular structure
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pyrazine-2,5-dicarboxylic acid dihydrate

ChemBase ID: 148166
Molecular Formular: C6H8N2O6
Molecular Mass: 204.13752
Monoisotopic Mass: 204.03823599
SMILES and InChIs

SMILES:
c1c(ncc(n1)C(=O)O)C(=O)O.O.O
Canonical SMILES:
OC(=O)c1ncc(nc1)C(=O)O.O.O
InChI:
InChI=1S/C6H4N2O4.2H2O/c9-5(10)3-1-7-4(2-8-3)6(11)12;;/h1-2H,(H,9,10)(H,11,12);2*1H2
InChIKey:
GVEVNOSZLMMBOR-UHFFFAOYSA-N

Cite this record

CBID:148166 http://www.chembase.cn/molecule-148166.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyrazine-2,5-dicarboxylic acid dihydrate
IUPAC Traditional name
pyrazine-2,5-dicarboxylic acid dihydrate
Synonyms
2,5-Pyrazinedicarboxylic acid dihydrate
2,5-吡嗪二羧酸二水化合物
CAS Number
205692-63-3
EC Number
202-834-2
MDL Number
MFCD00216919
PubChem SID
24878472
162242343
PubChem CID
2724947

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
540498 external link Add to cart Please log in.
Data Source Data ID
PubChem 2724947 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.018882  H Acceptors
H Donor LogD (pH = 5.5) -4.4365616 
LogD (pH = 7.4) -7.0917354  Log P -0.37523258 
Molar Refractivity 35.5126 cm3 Polarizability 13.496361 Å3
Polar Surface Area 100.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
272-277 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-36 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C6H4N2O4 · 2H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 540498 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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