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33332-28-4 molecular structure
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6-chloropyrazin-2-amine

ChemBase ID: 2043
Molecular Formular: C4H4ClN3
Molecular Mass: 129.54766
Monoisotopic Mass: 129.00937482
SMILES and InChIs

SMILES:
Nc1cncc(Cl)n1
Canonical SMILES:
Nc1cncc(n1)Cl
InChI:
InChI=1S/C4H4ClN3/c5-3-1-7-2-4(6)8-3/h1-2H,(H2,6,8)
InChIKey:
JTPXVCKCLBROOJ-UHFFFAOYSA-N

Cite this record

CBID:2043 http://www.chembase.cn/molecule-2043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloropyrazin-2-amine
IUPAC Traditional name
2-amino-6-chloropyrazine
Synonyms
2-Amino-6-chloropyrazine
2-Chloro-6-aminopyrazine
6-Amino-2-chloropyrazine
6-Chloro-2-aminopyrazine
6-Chloro-2-pyrazinylamine
6-Chloro-2-pyrazinamine
6-chloropyrazin-2-amine
2-Amino-6-Chloropyrazine
6-Chloropyrazin-2-amine
CAS Number
33332-28-4
MDL Number
MFCD00055024
PubChem SID
160965498
46505223
PubChem CID
118458

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 19.58429  H Acceptors
H Donor LogD (pH = 5.5) 0.12765327 
LogD (pH = 7.4) 0.12765437  Log P 0.12765439 
Molar Refractivity 32.6242 cm3 Polarizability 11.69336 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.63  LOG S -0.37 
Solubility (Water) 5.59e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Purple Solid expand Show data source
Melting Point
149 - 151°C expand Show data source
150-152°C expand Show data source
151-153°C expand Show data source
Hydrophobicity(logP)
0.435 expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

DrugBank DrugBank TRC TRC
DrugBank - DB02297 external link
Drug information: experimental
Toronto Research Chemicals - C380350 external link
6-Chloro-2-pyrazinamine is a disubstituted pyrazine used in the preparation of A2B adenosine receptor antagonists and other biologically active compounds.

REFERENCES

REFERENCES

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  • • Eastwood, P. et al.: ACS Med. Chem. Lett., 2, 213 (2011)
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PATENTS

PATENTS

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INTERNET

INTERNET

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