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3-Amino-5-Methylisoxazole
CAS: 1072-67-9 | C4H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1072-67-9
Molecular Formula:
C4H6N2O
Molecular Weight:
98.105 g/mol
Names and Synonyms:
3-Amino-5-Methylisoxazole
NSC 159134
5-Methyl-1,2-oxazol-3-amine
5-Methyl-3-isoxazolylamine
5-Methyl-3-aminoisoxazole
3-Amino-5-methylisoxazole
5-Methyl-3-isoxazolamine
Isoxazole, 3-amino-5-methyl-
3-Isoxazolamine, 5-methyl-
Identifiers:
SMILES:
Cc1cc(=N)[nH]o1
InChI:
InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6)
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 | 98.10 g/mol | Legacy Database |
| cas-canonical-smile | N=1OC(=CC1N)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=FKPXGNGUVSHWQQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 61-62 °C @ Solvent: Benzene None | Legacy Database |
| cas-name | 3-Amino-5-methylisoxazole None | Legacy Database |
| LogP | 0.39559 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.105 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 | 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 | 23.650399999999998 | RDKit |
