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957065-84-8 molecular structure
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6-chloro-N-ethylpyrazin-2-amine

ChemBase ID: 49235
Molecular Formular: C6H8ClN3
Molecular Mass: 157.60082
Monoisotopic Mass: 157.04067495
SMILES and InChIs

SMILES:
n1c(NCC)cncc1Cl
Canonical SMILES:
CCNc1cncc(n1)Cl
InChI:
InChI=1S/C6H8ClN3/c1-2-9-6-4-8-3-5(7)10-6/h3-4H,2H2,1H3,(H,9,10)
InChIKey:
TWHYHIJEDMGXGG-UHFFFAOYSA-N

Cite this record

CBID:49235 http://www.chembase.cn/molecule-49235.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-N-ethylpyrazin-2-amine
IUPAC Traditional name
6-chloro-N-ethylpyrazin-2-amine
Synonyms
6-Chloro-N-ethyl-2-pyrazinamine
6-Chloro-N-ethylpyrazin-2-amine
2-Chloro-6-(ethylamino)pyrazine
CAS Number
957065-84-8
MDL Number
MFCD09878382
PubChem SID
162053998
PubChem CID
26967009

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 26967009 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.9147  H Acceptors
H Donor LogD (pH = 5.5) 0.7861656 
LogD (pH = 7.4) 0.7861664  Log P 0.7861664 
Molar Refractivity 42.8662 cm3 Polarizability 15.341218 Å3
Polar Surface Area 37.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
94-96°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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