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4,5-Dimethyl-3-Isoxazolamine
CAS: 13999-39-8 | C5H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13999-39-8
Molecular Formula:
C5H8N2O
Molecular Weight:
112.13199999999999 g/mol
Names and Synonyms:
4,5-Dimethyl-3-Isoxazolamine
(4,5-Dimethylisoxazol-3-yl)amine
3-Amino-4,5-dimethylisoxazole
4,5-Dimethyl-3-aminoisoxazole
4,5-Dimethyl-3-isoxazolamine
Isoxazole, 3-amino-4,5-dimethyl-
3-Isoxazolamine, 4,5-dimethyl-
Identifiers:
SMILES:
Cc1o[nH]c(=N)c1C
InChI:
InChI=1S/C5H8N2O/c1-3-4(2)8-7-5(3)6/h1-2H3,(H2,6,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 112.13 g/mol | Legacy Database |
| cas-canonical-smile | N=1OC(=C(C1N)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8N2O/c1-3-4(2)8-7-5(3)6/h1-2H3,(H2,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=VPANVNSDJSUFEF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 115-117 °C None | Legacy Database |
| cas-name | 4,5-Dimethyl-3-isoxazolamine None | Legacy Database |
| LogP | 0.70401 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.13199999999999 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 | 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.387399999999992 | RDKit |
