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936940-50-0 molecular structure
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1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethan-1-amine

ChemBase ID: 307160
Molecular Formular: C7H13N3O
Molecular Mass: 155.19762
Monoisotopic Mass: 155.10586205
SMILES and InChIs

SMILES:
n1c(onc1C(C)C)C(N)C
Canonical SMILES:
CC(c1noc(n1)C(N)C)C
InChI:
InChI=1S/C7H13N3O/c1-4(2)6-9-7(5(3)8)11-10-6/h4-5H,8H2,1-3H3
InChIKey:
YKCAYAQNJASPLT-UHFFFAOYSA-N

Cite this record

CBID:307160 http://www.chembase.cn/molecule-307160.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethan-1-amine
IUPAC Traditional name
1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethanamine
Synonyms
1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethanamine
CAS Number
936940-50-0
MDL Number
MFCD09055302

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5249373  LogD (pH = 7.4) 1.036984 
Log P 1.3142737  Molar Refractivity 42.7942 cm3
Polarizability 16.108908 Å3 Polar Surface Area 64.94 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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