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1053656-22-6 molecular structure
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7-tert-butyl 2-ethyl 3-bromo-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate

ChemBase ID: 64604
Molecular Formular: C14H20BrN3O4
Molecular Mass: 374.2303
Monoisotopic Mass: 373.06371814
SMILES and InChIs

SMILES:
c1(nc2n(c1Br)CCN(C(=O)OC(C)(C)C)C2)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1nc2n(c1Br)CCN(C2)C(=O)OC(C)(C)C
InChI:
InChI=1S/C14H20BrN3O4/c1-5-21-12(19)10-11(15)18-7-6-17(8-9(18)16-10)13(20)22-14(2,3)4/h5-8H2,1-4H3
InChIKey:
NYSOBEDMCSUCQS-UHFFFAOYSA-N

Cite this record

CBID:64604 http://www.chembase.cn/molecule-64604.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-tert-butyl 2-ethyl 3-bromo-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate
IUPAC Traditional name
7-tert-butyl 2-ethyl 3-bromo-5H,6H,8H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate
Synonyms
Ethyl 7-(tert-Butoxycarbonyl)-3-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate
CAS Number
1053656-22-6
MDL Number
MFCD09878582
PubChem SID
162030343
PubChem CID
37818906

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 37818906 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8366829  LogD (pH = 7.4) 1.8368762 
Log P 1.8368787  Molar Refractivity 83.3173 cm3
Polarizability 32.386047 Å3 Polar Surface Area 73.66 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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