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5-Amino-3,4-Dimethylisoxazole
CAS: 19947-75-2 | C5H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19947-75-2
Molecular Formula:
C5H8N2O
Molecular Weight:
112.132 g/mol
Names and Synonyms:
5-Amino-3,4-Dimethylisoxazole
3,4-Dimethyl-1,2-oxazol-5-amine
NSC 143787
3,4-Dimethyl-5-aminoisoxazole
3,4-Dimethyl-5-isoxazolylamine
5-Amino-3,4-dimethylisoxazole
3,4-Dimethyl-5-isoxazolamine
Isoxazole, 5-amino-3,4-dimethyl-
5-Isoxazolamine, 3,4-dimethyl-
Identifiers:
SMILES:
Cc1noc(N)c1C
InChI:
InChI=1S/C5H8N2O/c1-3-4(2)7-8-5(3)6/h6H2,1-2H3
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 |
|---|
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 | 112.132 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.063662876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 52.05 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.87364 | RDKit |
| molecular_mass | 112.13 g/mol | Legacy Database |
| cas-canonical-smile | N=1OC(N)=C(C1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8N2O/c1-3-4(2)7-8-5(3)6/h6H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PYNDWPFZDQONDV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 125 °C None | Legacy Database |
| cas-name | 5-Amino-3,4-dimethylisoxazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.389399999999995 | RDKit |
