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612511-96-3 molecular structure
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(5-methyl-1,3,4-oxadiazol-2-yl)methanamine hydrochloride

ChemBase ID: 24555
Molecular Formular: C4H8ClN3O
Molecular Mass: 149.57882
Monoisotopic Mass: 149.03558957
SMILES and InChIs

SMILES:
n1nc(oc1CN)C.Cl
Canonical SMILES:
Cc1nnc(o1)CN.Cl
InChI:
InChI=1S/C4H7N3O.ClH/c1-3-6-7-4(2-5)8-3;/h2,5H2,1H3;1H
InChIKey:
QXUKUCKOYMDDRY-UHFFFAOYSA-N

Cite this record

CBID:24555 http://www.chembase.cn/molecule-24555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-methyl-1,3,4-oxadiazol-2-yl)methanamine hydrochloride
IUPAC Traditional name
(5-methyl-1,3,4-oxadiazol-2-yl)methanamine hydrochloride
Synonyms
(5-methyl-1,3,4-oxadiazol-2-yl)methanamine hydrochloride
(5-Methyl-1,3,4-oxadiazol-2-yl)methylamine hydrochloride
CAS Number
612511-96-3
1172088-56-0
MDL Number
MFCD06738896
PubChem SID
160987862
PubChem CID
20848010

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.4020343  LogD (pH = 7.4) -1.9313496 
Log P -1.7233149  Molar Refractivity 29.2247 cm3
Polarizability 10.629711 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
176 - 178°C expand Show data source
Hydrophobicity(logP)
-2.335 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
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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