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37131-87-6 molecular structure
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5-bromopyrimidine-2-carboxylic acid

ChemBase ID: 66509
Molecular Formular: C5H3BrN2O2
Molecular Mass: 202.99352
Monoisotopic Mass: 201.93778935
SMILES and InChIs

SMILES:
c1(ncc(cn1)Br)C(=O)O
Canonical SMILES:
OC(=O)c1ncc(cn1)Br
InChI:
InChI=1S/C5H3BrN2O2/c6-3-1-7-4(5(9)10)8-2-3/h1-2H,(H,9,10)
InChIKey:
XGPTXUYKEDPXCO-UHFFFAOYSA-N

Cite this record

CBID:66509 http://www.chembase.cn/molecule-66509.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromopyrimidine-2-carboxylic acid
IUPAC Traditional name
5-bromopyrimidine-2-carboxylic acid
Synonyms
5-Bromopyrimidine-2-carboxylic acid
CAS Number
37131-87-6
MDL Number
MFCD00496793
PubChem SID
162032247
PubChem CID
16462970

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.323902  H Acceptors
H Donor LogD (pH = 5.5) -2.036068 
LogD (pH = 7.4) -2.4954572  Log P 1.0849566 
Molar Refractivity 37.2622 cm3 Polarizability 14.089253 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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