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10185-69-0 molecular structure
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3-(5-methyl-1,2,4-oxadiazol-3-yl)aniline

ChemBase ID: 101225
Molecular Formular: C9H9N3O
Molecular Mass: 175.18726
Monoisotopic Mass: 175.07456192
SMILES and InChIs

SMILES:
n1c(noc1C)c1cc(N)ccc1
Canonical SMILES:
Nc1cccc(c1)c1noc(n1)C
InChI:
InChI=1S/C9H9N3O/c1-6-11-9(12-13-6)7-3-2-4-8(10)5-7/h2-5H,10H2,1H3
InChIKey:
CTRGRIHPFAVSOF-UHFFFAOYSA-N

Cite this record

CBID:101225 http://www.chembase.cn/molecule-101225.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(5-methyl-1,2,4-oxadiazol-3-yl)aniline
IUPAC Traditional name
3-(5-methyl-1,2,4-oxadiazol-3-yl)aniline
Synonyms
3-(5-methyl-1,2,4-oxadiazol-3-yl)aniline
CAS Number
10185-69-0
MDL Number
MFCD08443707
PubChem SID
162088519
PubChem CID
11423869

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11423869 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5743806  LogD (pH = 7.4) 1.5762424 
Log P 1.5762663  Molar Refractivity 61.2263 cm3
Polarizability 18.615229 Å3 Polar Surface Area 64.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
94 - 96°C expand Show data source
Hydrophobicity(logP)
0.875 expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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