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134044-63-6 molecular structure
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ethyl 3-bromoimidazo[1,2-a]pyrimidine-2-carboxylate

ChemBase ID: 41122
Molecular Formular: C9H8BrN3O2
Molecular Mass: 270.08272
Monoisotopic Mass: 268.97998851
SMILES and InChIs

SMILES:
c1(c(n2c(n1)nccc2)Br)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1nc2n(c1Br)cccn2
InChI:
InChI=1S/C9H8BrN3O2/c1-2-15-8(14)6-7(10)13-5-3-4-11-9(13)12-6/h3-5H,2H2,1H3
InChIKey:
HZSZIPSMUWWCFZ-UHFFFAOYSA-N

Cite this record

CBID:41122 http://www.chembase.cn/molecule-41122.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-bromoimidazo[1,2-a]pyrimidine-2-carboxylate
IUPAC Traditional name
ethyl 3-bromoimidazo[1,2-a]pyrimidine-2-carboxylate
Synonyms
Ethyl 3-bromoimidazo[1,2-a]pyrimidine-2-carboxylate
CAS Number
134044-63-6
MDL Number
MFCD02186429
PubChem SID
162045885
PubChem CID
3334249

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3334249 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.82252103  LogD (pH = 7.4) 0.822538 
Log P 0.82253826  Molar Refractivity 58.5963 cm3
Polarizability 21.7392 Å3 Polar Surface Area 56.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
201 - 203 °C expand Show data source
201-203°C expand Show data source
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
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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