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1016734-35-2 molecular structure
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5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-amine

ChemBase ID: 115834
Molecular Formular: C6H4BrN3OS
Molecular Mass: 246.08446
Monoisotopic Mass: 244.92584476
SMILES and InChIs

SMILES:
c1(oc(nn1)N)c1sc(cc1)Br
Canonical SMILES:
Nc1nnc(o1)c1ccc(s1)Br
InChI:
InChI=1S/C6H4BrN3OS/c7-4-2-1-3(12-4)5-9-10-6(8)11-5/h1-2H,(H2,8,10)
InChIKey:
BZJZZNUHCSAJMC-UHFFFAOYSA-N

Cite this record

CBID:115834 http://www.chembase.cn/molecule-115834.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-amine
IUPAC Traditional name
5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-amine
Synonyms
5-(5-bromo-2-thienyl)-1,3,4-oxadiazol-2-amine
CAS Number
1016734-35-2
MDL Number
MFCD09805950
PubChem SID
162100734
PubChem CID
18071285

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Life Chemicals
F2145-0204 external link Add to cart Please log in.
Data Source Data ID
PubChem 18071285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.384471  H Acceptors
H Donor LogD (pH = 5.5) 1.5466764 
LogD (pH = 7.4) 1.5466722  Log P 1.5466765 
Molar Refractivity 59.9315 cm3 Polarizability 18.64866 Å3
Polar Surface Area 64.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.9 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

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