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2-Oxazolamine
CAS: 4570-45-0 | C3H4N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4570-45-0
Molecular Formula:
C3H4N2O
Molecular Weight:
84.078 g/mol
Names and Synonyms:
2-Oxazolamine
Common Name
Oxazol-2(3H)-imine
Synonym
(1,3-Oxazol-2-yl)amine
Synonym
1,3-Oxazol-2-amine
Synonym
2-Aminooxazole
Synonym
Oxazole, 2-amino-
Synonym
2-Oxazolamine
Synonym
Identifiers:
SMILES:
N=c1[nH]cco1
InChI:
InChI=1S/C3H4N2O/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 84.078 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.032362748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.78 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.08717000000000008 | RDKit |
| molecular_mass | 84.08 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=COC1N None | Legacy Database |
| cas-inchi | InChI=1S/C3H4N2O/c4-3-5-1-2-6-3/h1-2H,(H2,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=ACTKAGSPIFDCMF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 96-98 °C None | Legacy Database |
| cas-name | 2-Oxazolamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 18.913399999999996 | RDKit |