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876715-43-4 molecular structure
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(3-benzyl-1,2,4-oxadiazol-5-yl)methanamine

ChemBase ID: 18331
Molecular Formular: C10H11N3O
Molecular Mass: 189.21384
Monoisotopic Mass: 189.09021199
SMILES and InChIs

SMILES:
n1c(noc1CN)Cc1ccccc1
Canonical SMILES:
NCc1onc(n1)Cc1ccccc1
InChI:
InChI=1S/C10H11N3O/c11-7-10-12-9(13-14-10)6-8-4-2-1-3-5-8/h1-5H,6-7,11H2
InChIKey:
GQASRVLTKCPNCP-UHFFFAOYSA-N

Cite this record

CBID:18331 http://www.chembase.cn/molecule-18331.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-benzyl-1,2,4-oxadiazol-5-yl)methanamine
IUPAC Traditional name
(3-benzyl-1,2,4-oxadiazol-5-yl)methanamine
Synonyms
C-(3-Benzyl-[1,2,4]oxadiazol-5-yl)-methylamine
1-(3-benzyl-1,2,4-oxadiazol-5-yl)methanamine
(3-benzyl-1,2,4-oxadiazol-5-yl)methanamine
CAS Number
876715-43-4
MDL Number
MFCD07801111
PubChem SID
160981638
PubChem CID
6484110

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) -0.20654501  LogD (pH = 7.4) 1.2281021 
Log P 1.4102639  Molar Refractivity 53.8208 cm3
Polarizability 20.156122 Å3 Polar Surface Area 64.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.283 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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