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69741-92-0 molecular structure
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5-tert-butyl-1,3,4-oxadiazol-2-amine

ChemBase ID: 34619
Molecular Formular: C6H11N3O
Molecular Mass: 141.17104
Monoisotopic Mass: 141.09021199
SMILES and InChIs

SMILES:
n1c(oc(n1)N)C(C)(C)C
Canonical SMILES:
CC(c1nnc(o1)N)(C)C
InChI:
InChI=1S/C6H11N3O/c1-6(2,3)4-8-9-5(7)10-4/h1-3H3,(H2,7,9)
InChIKey:
WONCYNYJYMAVNA-UHFFFAOYSA-N

Cite this record

CBID:34619 http://www.chembase.cn/molecule-34619.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-tert-butyl-1,3,4-oxadiazol-2-amine
IUPAC Traditional name
5-tert-butyl-1,3,4-oxadiazol-2-amine
Synonyms
5-tert-Butyl-1,3,4-oxadiazol-2-amine
5-tert-Butyl-1,3,4-oxadiazol-2-amine
CAS Number
69741-92-0
MDL Number
MFCD09261284
PubChem SID
160997926
PubChem CID
13381393

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.840374  H Acceptors
H Donor LogD (pH = 5.5) 0.7326105 
LogD (pH = 7.4) 0.7326093  Log P 0.73261076 
Molar Refractivity 39.3004 cm3 Polarizability 13.912221 Å3
Polar Surface Area 64.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
226 - 228°C expand Show data source
Hydrophobicity(logP)
0.576 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C6H11N3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00139 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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