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1092351-94-4 molecular structure
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methyl 2-bromo-1,3-oxazole-4-carboxylate

ChemBase ID: 288205
Molecular Formular: C5H4BrNO3
Molecular Mass: 205.99416
Monoisotopic Mass: 204.93745499
SMILES and InChIs

SMILES:
O=C(c1coc(Br)n1)OC
Canonical SMILES:
COC(=O)c1coc(n1)Br
InChI:
InChI=1S/C5H4BrNO3/c1-9-4(8)3-2-10-5(6)7-3/h2H,1H3
InChIKey:
IPOIRZXJSNVZTP-UHFFFAOYSA-N

Cite this record

CBID:288205 http://www.chembase.cn/molecule-288205.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-bromo-1,3-oxazole-4-carboxylate
IUPAC Traditional name
methyl 2-bromo-1,3-oxazole-4-carboxylate
Synonyms
Methyl 2-bromo-4-oxazolecarboxylate
CAS Number
1092351-94-4
MDL Number
MFCD11109414
PubChem SID
180673736
PubChem CID
37818711

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 37818711 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.5106  H Acceptors
H Donor LogD (pH = 5.5) 1.3685316 
LogD (pH = 7.4) 1.3685316  Log P 1.1685317 
Molar Refractivity 36.0455 cm3 Polarizability 14.135169 Å3
Polar Surface Area 52.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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