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1076198-49-6 molecular structure
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methyl 5-amino-6-bromopyrazine-2-carboxylate

ChemBase ID: 173253
Molecular Formular: C6H6BrN3O2
Molecular Mass: 232.03474
Monoisotopic Mass: 230.96433845
SMILES and InChIs

SMILES:
n1c(c(nc(c1)C(=O)OC)Br)N
Canonical SMILES:
COC(=O)c1cnc(c(n1)Br)N
InChI:
InChI=1S/C6H6BrN3O2/c1-12-6(11)3-2-9-5(8)4(7)10-3/h2H,1H3,(H2,8,9)
InChIKey:
MLSGAYHFWIBCSD-UHFFFAOYSA-N

Cite this record

CBID:173253 http://www.chembase.cn/molecule-173253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-amino-6-bromopyrazine-2-carboxylate
IUPAC Traditional name
methyl 5-amino-6-bromopyrazine-2-carboxylate
Synonyms
5-Amino-6-bromo-2-pyrazinecarboxylic Acid Methyl Ester
Methyl 2-Amino-3-bromopyrazine-5-carboxylate
CAS Number
1076198-49-6
PubChem SID
164229163
PubChem CID
29983315

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M285730 external link Add to cart
PubChem 29983315 external link
Data Source Data ID Price
TRC
M285730 external link Add to cart Please log in.
Data Source Data ID
PubChem 29983315 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.64942  H Acceptors
H Donor LogD (pH = 5.5) 0.46703392 
LogD (pH = 7.4) 0.46703446  Log P 0.46703446 
Molar Refractivity 46.8764 cm3 Polarizability 17.300724 Å3
Polar Surface Area 78.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
173-175°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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