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10185-68-9 molecular structure
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4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline

ChemBase ID: 92861
Molecular Formular: C9H9N3O
Molecular Mass: 175.18726
Monoisotopic Mass: 175.07456192
SMILES and InChIs

SMILES:
o1nc(c2ccc(cc2)N)nc1C
Canonical SMILES:
Nc1ccc(cc1)c1noc(n1)C
InChI:
InChI=1S/C9H9N3O/c1-6-11-9(12-13-6)7-2-4-8(10)5-3-7/h2-5H,10H2,1H3
InChIKey:
GXOWTIUKDYSZKJ-UHFFFAOYSA-N

Cite this record

CBID:92861 http://www.chembase.cn/molecule-92861.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline
IUPAC Traditional name
4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline
Synonyms
4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline
4-(5-Methyl-1,2,4-oxadiazol-3-yl)aniline 97%
CAS Number
10185-68-9
MDL Number
MFCD08435856
PubChem SID
162079559
PubChem CID
18188176

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18188176 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5757192  LogD (pH = 7.4) 1.5762594 
Log P 1.5762663  Molar Refractivity 61.2263 cm3
Polarizability 18.610556 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
113-114°C expand Show data source
Storage Warning
Toxic/Harmful/Irritant expand Show data source
Purity
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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