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58589-02-9 molecular structure
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2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline

ChemBase ID: 312204
Molecular Formular: C15H13N3O
Molecular Mass: 251.28322
Monoisotopic Mass: 251.10586205
SMILES and InChIs

SMILES:
n1c(c2c(N)cccc2)onc1c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)c1noc(n1)c1ccccc1N
InChI:
InChI=1S/C15H13N3O/c1-10-6-8-11(9-7-10)14-17-15(19-18-14)12-4-2-3-5-13(12)16/h2-9H,16H2,1H3
InChIKey:
JALBXPKLIIMPHW-UHFFFAOYSA-N

Cite this record

CBID:312204 http://www.chembase.cn/molecule-312204.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
IUPAC Traditional name
2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
Synonyms
2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CAS Number
58589-02-9
MDL Number
MFCD08691851

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9192598  LogD (pH = 7.4) 3.919411 
Log P 3.9194129  Molar Refractivity 96.9284 cm3
Polarizability 28.917664 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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