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13490-32-9 molecular structure
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4-amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

ChemBase ID: 71381
Molecular Formular: C3H5N5O2
Molecular Mass: 143.1041
Monoisotopic Mass: 143.04432443
SMILES and InChIs

SMILES:
c1(c(non1)N)C(=N)NO
Canonical SMILES:
Nc1nonc1C(=N)NO
InChI:
InChI=1S/C3H5N5O2/c4-2(6-9)1-3(5)8-10-7-1/h9H,(H2,4,6)(H2,5,8)
InChIKey:
DNFUTAVRGAVUKE-UHFFFAOYSA-N

Cite this record

CBID:71381 http://www.chembase.cn/molecule-71381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
IUPAC Traditional name
4-amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
Synonyms
4-Amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CAS Number
13490-32-9
MDL Number
MFCD00186407
PubChem SID
162036971
PubChem CID
5894992

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5894992 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.511084  H Acceptors
H Donor LogD (pH = 5.5) -1.3044078 
LogD (pH = 7.4) -1.3044072  Log P -1.3044069 
Molar Refractivity 55.0004 cm3 Polarizability 11.203363 Å3
Polar Surface Area 121.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
>97% 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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