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76537-18-3 molecular structure
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3-bromo-5-chloropyrazin-2-amine

ChemBase ID: 65787
Molecular Formular: C4H3BrClN3
Molecular Mass: 208.44372
Monoisotopic Mass: 206.91988679
SMILES and InChIs

SMILES:
c1c(nc(c(n1)N)Br)Cl
Canonical SMILES:
Clc1cnc(c(n1)Br)N
InChI:
InChI=1S/C4H3BrClN3/c5-3-4(7)8-1-2(6)9-3/h1H,(H2,7,8)
InChIKey:
ACFBUXHJONGLLF-UHFFFAOYSA-N

Cite this record

CBID:65787 http://www.chembase.cn/molecule-65787.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-5-chloropyrazin-2-amine
IUPAC Traditional name
3-bromo-5-chloropyrazin-2-amine
Synonyms
3-Bromo-5-chloropyrazin-2-amine
2-Amino-3-bromo-5-chloropyrazine
CAS Number
76537-18-3
MDL Number
MFCD09909643
PubChem SID
162031526
PubChem CID
10488609

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.983295  H Acceptors
H Donor LogD (pH = 5.5) 1.1019263 
LogD (pH = 7.4) 1.101929  Log P 1.1019291 
Molar Refractivity 41.0892 cm3 Polarizability 14.8095045 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
298°C expand Show data source
Density
1.961 expand Show data source
Refractive Index
1.66 expand Show data source
Storage Warning
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
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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