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850349-22-3 molecular structure
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2-(azetidin-1-yl)-5-bromopyrimidine

ChemBase ID: 66886
Molecular Formular: C7H8BrN3
Molecular Mass: 214.06252
Monoisotopic Mass: 212.99015927
SMILES and InChIs

SMILES:
c1(ncc(cn1)Br)N1CCC1
Canonical SMILES:
Brc1cnc(nc1)N1CCC1
InChI:
InChI=1S/C7H8BrN3/c8-6-4-9-7(10-5-6)11-2-1-3-11/h4-5H,1-3H2
InChIKey:
OOQMJOASAODMEW-UHFFFAOYSA-N

Cite this record

CBID:66886 http://www.chembase.cn/molecule-66886.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(azetidin-1-yl)-5-bromopyrimidine
IUPAC Traditional name
2-(azetidin-1-yl)-5-bromopyrimidine
Synonyms
2-Azetidin-1-yl-5-bromopyrimidine
CAS Number
850349-22-3
MDL Number
MFCD08706083
PubChem SID
162032622
PubChem CID
17749937

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4935521  LogD (pH = 7.4) 1.4937502 
Log P 1.4937527  Molar Refractivity 47.6161 cm3
Polarizability 17.387789 Å3 Polar Surface Area 29.02 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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