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132426-19-8 molecular structure
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2-bromo-1-(pyrazin-2-yl)ethan-1-one

ChemBase ID: 163058
Molecular Formular: C6H5BrN2O
Molecular Mass: 201.0207
Monoisotopic Mass: 199.95852479
SMILES and InChIs

SMILES:
c1ncc(nc1)C(=O)CBr
Canonical SMILES:
BrCC(=O)c1cnccn1
InChI:
InChI=1S/C6H5BrN2O/c7-3-6(10)5-4-8-1-2-9-5/h1-2,4H,3H2
InChIKey:
UJIRAGIEBOAGOA-UHFFFAOYSA-N

Cite this record

CBID:163058 http://www.chembase.cn/molecule-163058.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-(pyrazin-2-yl)ethan-1-one
IUPAC Traditional name
2-bromo-1-(pyrazin-2-yl)ethanone
Synonyms
2-Bromo-1-pyrazin-2-ylethanone
2-Bromo-1-pyrazinylethanone
2-(2-Bromoacetyl)pyrazine
2-(Bromoacetyl)pyrazine
2-Bromo-1-(2-pyrazinyl) Ethanone
CAS Number
132426-19-8
PubChem SID
162257193
PubChem CID
15823112

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B686900 external link Add to cart
PubChem 15823112 external link
Data Source Data ID Price
TRC
B686900 external link Add to cart Please log in.
Data Source Data ID
PubChem 15823112 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.835637  H Acceptors
H Donor LogD (pH = 5.5) 0.2042375 
LogD (pH = 7.4) 0.20423771  Log P 0.20423788 
Molar Refractivity 39.5117 cm3 Polarizability 15.188873 Å3
Polar Surface Area 42.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B686900 external link
Intermediate used for the synthesis of potent 6-heteroaryl-pyrrolidino-tetrahydroisoquinolines with dual histamine H3 antagonist/serotonin transporter inhibitor activity.

REFERENCES

REFERENCES

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  • • Keith, J., et al.: Bioorg. Med. Chem. Lett., 17, 4374 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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