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2-Oxazolemethanamine
CAS: 885331-17-9 | C4H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
885331-17-9
Molecular Formula:
C4H6N2O
Molecular Weight:
98.10499999999998 g/mol
Names and Synonyms:
2-Oxazolemethanamine
1,3-Oxazol-2-ylmethanamine
[(1,3-Oxazol-2-yl)methyl]amine
Oxazol-2-ylmethanamine
2-(Aminomethyl)oxazole
(Oxazol-2-ylmethyl)amine
2-Oxazolemethanamine
Identifiers:
SMILES:
NCc1ncco1
InChI:
InChI=1S/C4H6N2O/c5-3-4-6-1-2-7-4/h1-2H,3,5H2
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 | 98.10499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.05 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.13330000000000003 | RDKit |
| molecular_mass | 98.11 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=COC1CN None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N2O/c5-3-4-6-1-2-7-4/h1-2H,3,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZLKZGKDNYHEPFV-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Oxazolemethanamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.394399999999997 | RDKit |
