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67952-65-2 molecular structure
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2-methyl-3-(methylsulfanyl)pyrazine; 2-methyl-5-(methylsulfanyl)pyrazine

ChemBase ID: 151085
Molecular Formular: C12H16N4S2
Molecular Mass: 280.41224
Monoisotopic Mass: 280.08163853
SMILES and InChIs

SMILES:
Cc1cnc(cn1)SC.Cc1c(nccn1)SC
Canonical SMILES:
CSc1nccnc1C.CSc1cnc(cn1)C
InChI:
InChI=1S/2C6H8N2S/c1-5-3-8-6(9-2)4-7-5;1-5-6(9-2)8-4-3-7-5/h2*3-4H,1-2H3
InChIKey:
PYWKOMLPQRZQSD-UHFFFAOYSA-N

Cite this record

CBID:151085 http://www.chembase.cn/molecule-151085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-3-(methylsulfanyl)pyrazine; 2-methyl-5-(methylsulfanyl)pyrazine
IUPAC Traditional name
2-methyl-3-(methylsulfanyl)pyrazine; 2-methyl-5-(methylsulfanyl)pyrazine
Synonyms
(Methylthio)methylpyrazine, mixture of isomers
CAS Number
67952-65-2
EC Number
267-918-3
PubChem SID
162245243
24901554
PubChem CID
16220106
FEMA ID
3208
Council of Europe Number
2290
Flavis Number
14.035

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W320803 external link Add to cart Please log in.
Data Source Data ID
PubChem 16220106 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.891937  LogD (pH = 7.4) 0.89194566 
Log P 0.8919458  Molar Refractivity 39.4081 cm3
Polarizability 15.201742 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Flash Point
192.2 °F expand Show data source
89 °C expand Show data source
Density
1.145 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.583(lit.) expand Show data source
Organoleptic
almond; caramel; musty; vegetable; coffee 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
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
Empirical Formula (Hill Notation)
C6H8N2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W320803 external link
Biochem/physiol Actions
Taste at 3-10 ppm
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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