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1016711-67-3 molecular structure
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5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-amine

ChemBase ID: 116382
Molecular Formular: C6H4BrN3O2
Molecular Mass: 230.01886
Monoisotopic Mass: 228.94868838
SMILES and InChIs

SMILES:
c1(oc(nn1)N)c1oc(cc1)Br
Canonical SMILES:
Brc1ccc(o1)c1nnc(o1)N
InChI:
InChI=1S/C6H4BrN3O2/c7-4-2-1-3(11-4)5-9-10-6(8)12-5/h1-2H,(H2,8,10)
InChIKey:
RJGODGJKZREBSD-UHFFFAOYSA-N

Cite this record

CBID:116382 http://www.chembase.cn/molecule-116382.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-amine
IUPAC Traditional name
5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-amine
Synonyms
5-(5-bromo-2-furyl)-1,3,4-oxadiazol-2-amine
CAS Number
1016711-67-3
MDL Number
MFCD09816167
PubChem SID
162101547
PubChem CID
20117467

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2146-0613 external link Add to cart Please log in.
Data Source Data ID
PubChem 20117467 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.035907  H Acceptors
H Donor LogD (pH = 5.5) 0.36413446 
LogD (pH = 7.4) 0.36412516  Log P 0.3641346 
Molar Refractivity 56.0546 cm3 Polarizability 16.935198 Å3
Polar Surface Area 78.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.085 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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