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6164-79-0 molecular structure
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methyl pyrazine-2-carboxylate

ChemBase ID: 59183
Molecular Formular: C6H6N2O2
Molecular Mass: 138.12404
Monoisotopic Mass: 138.04292744
SMILES and InChIs

SMILES:
c1cncc(n1)C(=O)OC
Canonical SMILES:
COC(=O)c1cnccn1
InChI:
InChI=1S/C6H6N2O2/c1-10-6(9)5-4-7-2-3-8-5/h2-4H,1H3
InChIKey:
TWIIRMSFZNYMQE-UHFFFAOYSA-N

Cite this record

CBID:59183 http://www.chembase.cn/molecule-59183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl pyrazine-2-carboxylate
IUPAC Traditional name
2-methylpyrazine carboxylate
Synonyms
Methyl 2-pyrazinecarboxylate
Methyl pyrazine-2-carboxylate 98%
Methyl 2-pyrazinecarboxylate
Methyl pyrazinoate
Pyrazine-2-carboxylic acid methyl ester
Methyl pyrazine-2-carboxylate
Methyl pyrazine-2-carboxylate
2-吡嗪羧酸甲酯
吡嗪-2-羧酸甲酯
CAS Number
6164-79-0
EC Number
228-198-6
MDL Number
MFCD00014611
Beilstein Number
118345
Merck Index
147959
PubChem SID
24873927
162063946
PubChem CID
72662

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.27277187  LogD (pH = 7.4) -0.27277175 
Log P -0.27277175  Molar Refractivity 33.3975 cm3
Polarizability 13.024475 Å3 Polar Surface Area 52.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
56-60°C expand Show data source
57-61 °C(lit.) expand Show data source
57-61°C expand Show data source
59 - 61°C expand Show data source
Flash Point
>100°C(212°F) expand Show data source
Hydrophobicity(logP)
-0.673 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
26-36 expand Show data source
26-37 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
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C6H6N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 519677 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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