Home > Compound List > Compound details
401647-18-5 molecular structure
click picture or here to close

1,2-oxazol-5-ylmethanamine

ChemBase ID: 118558
Molecular Formular: C4H6N2O
Molecular Mass: 98.10324
Monoisotopic Mass: 98.04801282
SMILES and InChIs

SMILES:
n1oc(cc1)CN
Canonical SMILES:
NCc1ccno1
InChI:
InChI=1S/C4H6N2O/c5-3-4-1-2-6-7-4/h1-2H,3,5H2
InChIKey:
OYNWFDBANWIYDA-UHFFFAOYSA-N

Cite this record

CBID:118558 http://www.chembase.cn/molecule-118558.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-oxazol-5-ylmethanamine
(1,2-oxazol-5-yl)methanamine
IUPAC Traditional name
1,2-oxazol-5-ylmethanamine
Synonyms
(isoxazol-5-ylmethyl)amine hydrochloride
(isoxazol-5-ylmethyl)amine
C-ISOXAZOL-5-YL-METHYLAMINE
CAS Number
401647-18-5
MDL Number
MFCD06738817
MFCD06738818
PubChem SID
162102599
PubChem CID
18442594

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18442594 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.8040605  LogD (pH = 7.4) -1.1270664 
Log P -0.6164392  Molar Refractivity 25.8509 cm3
Polarizability 9.698669 Å3 Polar Surface Area 52.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.0030 expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Salt Data
HCl 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