Home > Compound List > Compound details
258518-65-9 molecular structure
click picture or here to close

3-amino-1,2-oxazole-4-carbonitrile

ChemBase ID: 101953
Molecular Formular: C4H3N3O
Molecular Mass: 109.08612
Monoisotopic Mass: 109.02761173
SMILES and InChIs

SMILES:
c1(c(noc1)N)C#N
Canonical SMILES:
Nc1nocc1C#N
InChI:
InChI=1S/C4H3N3O/c5-1-3-2-8-7-4(3)6/h2H,(H2,6,7)
InChIKey:
LNFYBZNMQYBIIN-UHFFFAOYSA-N

Cite this record

CBID:101953 http://www.chembase.cn/molecule-101953.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1,2-oxazole-4-carbonitrile
IUPAC Traditional name
3-amino-1,2-oxazole-4-carbonitrile
Synonyms
3-aminoisoxazole-4-carbonitrile
CAS Number
258518-65-9
MDL Number
MFCD00221024
PubChem SID
162088176
PubChem CID
2797779

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
SEW04524 external link Add to cart Please log in.
Data Source Data ID
PubChem 2797779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.13011  H Acceptors
H Donor LogD (pH = 5.5) -0.040584292 
LogD (pH = 7.4) -0.04058107  Log P -0.04058102 
Molar Refractivity 28.2355 cm3 Polarizability 9.3879 Å3
Polar Surface Area 75.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle