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1005209-40-4 molecular structure
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methyl 6-bromopyrazolo[1,5-a]pyrimidine-2-carboxylate

ChemBase ID: 51909
Molecular Formular: C8H6BrN3O2
Molecular Mass: 256.05614
Monoisotopic Mass: 254.96433845
SMILES and InChIs

SMILES:
n12c(cc(n1)C(=O)OC)ncc(c2)Br
Canonical SMILES:
COC(=O)c1cc2n(n1)cc(cn2)Br
InChI:
InChI=1S/C8H6BrN3O2/c1-14-8(13)6-2-7-10-3-5(9)4-12(7)11-6/h2-4H,1H3
InChIKey:
QWQDSBMSESLQEC-UHFFFAOYSA-N

Cite this record

CBID:51909 http://www.chembase.cn/molecule-51909.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-bromopyrazolo[1,5-a]pyrimidine-2-carboxylate
IUPAC Traditional name
methyl 6-bromopyrazolo[1,5-a]pyrimidine-2-carboxylate
Synonyms
Methyl 6-bromopyrazolo[1,5-a]pyrimidine-2-carboxylate
CAS Number
1005209-40-4
MDL Number
MFCD16890139
PubChem SID
162056672
PubChem CID
49757483

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49757483 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6110524  LogD (pH = 7.4) 1.6110525 
Log P 1.6110525  Molar Refractivity 63.0497 cm3
Polarizability 19.88776 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
236 - 238 (dec) °C expand Show data source
236-238°C(dec) 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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