Home > Compound List > Compound details
876161-05-6 molecular structure
click picture or here to close

5-bromopyrazine-2-carboxylic acid

ChemBase ID: 66901
Molecular Formular: C5H3BrN2O2
Molecular Mass: 202.99352
Monoisotopic Mass: 201.93778935
SMILES and InChIs

SMILES:
c1(cnc(cn1)Br)C(=O)O
Canonical SMILES:
OC(=O)c1cnc(cn1)Br
InChI:
InChI=1S/C5H3BrN2O2/c6-4-2-7-3(1-8-4)5(9)10/h1-2H,(H,9,10)
InChIKey:
NPJHCKULJAIWGV-UHFFFAOYSA-N

Cite this record

CBID:66901 http://www.chembase.cn/molecule-66901.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromopyrazine-2-carboxylic acid
IUPAC Traditional name
5-bromopyrazine-2-carboxylic acid
Synonyms
5-Bromo-2-pyrazinecarboxylic acid
CAS Number
876161-05-6
MDL Number
MFCD09909672
PubChem SID
162032637
PubChem CID
18779790

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.425531  H Acceptors
H Donor LogD (pH = 5.5) -1.5077423 
LogD (pH = 7.4) -2.8407683  Log P 0.5556088 
Molar Refractivity 37.0934 cm3 Polarizability 14.126762 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle