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1185320-27-7 molecular structure
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5-(hydroxymethyl)-1,2,4-oxadiazole-3-carboxamide

ChemBase ID: 57502
Molecular Formular: C4H5N3O3
Molecular Mass: 143.1008
Monoisotopic Mass: 143.03309104
SMILES and InChIs

SMILES:
o1c(nc(n1)C(=O)N)CO
Canonical SMILES:
OCc1onc(n1)C(=O)N
InChI:
InChI=1S/C4H5N3O3/c5-3(9)4-6-2(1-8)10-7-4/h8H,1H2,(H2,5,9)
InChIKey:
QKFBZCPFXZFMIP-UHFFFAOYSA-N

Cite this record

CBID:57502 http://www.chembase.cn/molecule-57502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(hydroxymethyl)-1,2,4-oxadiazole-3-carboxamide
IUPAC Traditional name
5-(hydroxymethyl)-1,2,4-oxadiazole-3-carboxamide
Synonyms
5-(Hydroxymethyl)-1,2,4-oxadiazole-3-carboxamide
CAS Number
1185320-27-7
MDL Number
MFCD12827477
PubChem SID
162062265
PubChem CID
45791199

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45791199 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.074265  H Acceptors
H Donor LogD (pH = 5.5) -1.3247515 
LogD (pH = 7.4) -1.324758  Log P -1.3247515 
Molar Refractivity 31.5563 cm3 Polarizability 11.077216 Å3
Polar Surface Area 102.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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