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72987-62-3 molecular structure
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2-ethyl-3-(methylsulfanyl)pyrazine

ChemBase ID: 144473
Molecular Formular: C7H10N2S
Molecular Mass: 154.2327
Monoisotopic Mass: 154.05646933
SMILES and InChIs

SMILES:
CCc1c(nccn1)SC
Canonical SMILES:
CSc1nccnc1CC
InChI:
InChI=1S/C7H10N2S/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H3
InChIKey:
XYHPPOMSLGJAAM-UHFFFAOYSA-N

Cite this record

CBID:144473 http://www.chembase.cn/molecule-144473.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-3-(methylsulfanyl)pyrazine
IUPAC Traditional name
2-ethyl-3-(methylsulfanyl)pyrazine
Synonyms
2-Ethyl-3-methylthiopyrazine
CAS Number
72987-62-3
EC Number
277-191-4
MDL Number
MFCD00038027
PubChem SID
162238688
PubChem CID
175366
FEMA ID
4631

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W463102 external link Add to cart Please log in.
Data Source Data ID
PubChem 175366 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5924729  LogD (pH = 7.4) 1.5924815 
Log P 1.5924816  Molar Refractivity 44.035 cm3
Polarizability 17.043972 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
210.2 °F expand Show data source
99 °C expand Show data source
Organoleptic
roasted 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
37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C7H10N2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W463102 external link
Packaging
1 sample in glass bottle
100, 500 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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