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915923-58-9 molecular structure
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2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethan-1-amine

ChemBase ID: 306601
Molecular Formular: C7H13N3O
Molecular Mass: 155.19762
Monoisotopic Mass: 155.10586205
SMILES and InChIs

SMILES:
n1c(noc1CCN)C(C)C
Canonical SMILES:
NCCc1onc(n1)C(C)C
InChI:
InChI=1S/C7H13N3O/c1-5(2)7-9-6(3-4-8)11-10-7/h5H,3-4,8H2,1-2H3
InChIKey:
QIZAQAIZJDBTJR-UHFFFAOYSA-N

Cite this record

CBID:306601 http://www.chembase.cn/molecule-306601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethan-1-amine
IUPAC Traditional name
2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethanamine
Synonyms
2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethanamine
CAS Number
915923-58-9
MDL Number
MFCD08691426

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) -2.1050816  LogD (pH = 7.4) -0.7915935 
Log P 0.9805583  Molar Refractivity 42.9997 cm3
Polarizability 16.034647 Å3 Polar Surface Area 64.94 Å2

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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