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21948-70-9 molecular structure
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2-(methylsulfanyl)pyrazine

ChemBase ID: 135658
Molecular Formular: C5H6N2S
Molecular Mass: 126.17954
Monoisotopic Mass: 126.0251692
SMILES and InChIs

SMILES:
CSc1cnccn1
Canonical SMILES:
CSc1cnccn1
InChI:
InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3
InChIKey:
KBPBOWBQRUXMFV-UHFFFAOYSA-N

Cite this record

CBID:135658 http://www.chembase.cn/molecule-135658.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylsulfanyl)pyrazine
IUPAC Traditional name
2-methylthiopyrazine
Synonyms
Methyl pyrazinyl sulfide
2-(Methylthio)pyrazine
2-(Methylmercapto)pyrazine
吡嗪甲基硫醚
2-(甲硫基)吡嗪
2-(甲硫基)哌嗪
CAS Number
21948-70-9
EC Number
244-675-1
MDL Number
MFCD00041024
Beilstein Number
878423
PubChem SID
24901571
162229931
PubChem CID
519907
FEMA ID
3231
Flavis Number
14.034

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 519907 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.76057374  LogD (pH = 7.4) 0.7605756 
Log P 0.76057565  Molar Refractivity 34.8166 cm3
Polarizability 13.43818 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)
Melting Point
42-46°C expand Show data source
44-47 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-39 expand Show data source
TSCA Listed
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
H302-H315-H318-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-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
≥96.5% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C5H6N2S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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