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1210824-80-8 molecular structure
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2-bromo-5-nitropyrimidine

ChemBase ID: 67834
Molecular Formular: C4H2BrN3O2
Molecular Mass: 203.98158
Monoisotopic Mass: 202.93303832
SMILES and InChIs

SMILES:
c1(ncc(cn1)[N+](=O)[O-])Br
Canonical SMILES:
Brc1ncc(cn1)[N+](=O)[O-]
InChI:
InChI=1S/C4H2BrN3O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H
InChIKey:
LTZZMWXCPNGVNJ-UHFFFAOYSA-N

Cite this record

CBID:67834 http://www.chembase.cn/molecule-67834.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-nitropyrimidine
IUPAC Traditional name
2-bromo-5-nitropyrimidine
Synonyms
2-Bromo-5-nitropyrimidine
CAS Number
1210824-80-8
MDL Number
MFCD07778612
PubChem SID
162033569
PubChem CID
44631870

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0483228  LogD (pH = 7.4) 1.0483228 
Log P 1.0483228  Molar Refractivity 37.1403 cm3
Polarizability 13.785506 Å3 Polar Surface Area 68.92 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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