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5-Amino-3-Methylisoxazole
CAS: 14678-02-5 | C4H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14678-02-5
Molecular Formula:
C4H6N2O
Molecular Mass:
98.11 g/mol
Names and Synonyms:
5-Amino-3-Methylisoxazole
5-Isoxazolamine, 3-methyl-
Isoxazole, 5-amino-3-methyl-
3-Methyl-5-isoxazolamine
3-Methyl-5-aminoisoxazole
5-Amino-3-methylisoxazole
5-Amino-3-methyl-1,2-oxazole
3-Methyl-5-isoxazolylamine
NSC 93421
3-Methyl-1,2-oxazol-5-ylamine
3-Methyl-1,2-oxazol-5-amine
Identifiers:
SMILES:
Cc1cc(N)on1
InChI:
InChI=1S/C4H6N2O/c1-3-2-4(5)7-6-3/h2H,5H2,1H3
Key Properties
Melting Point
84-85 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.11 g/mol | CAS Common Chemistry |
| 98.10500000000002 g/mol | RDKit | |
| 98.048012812 g/mol | RDKit | |
| Canonical SMILES | N=1OC(N)=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2O/c1-3-2-4(5)7-6-3/h2H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FNXYWHTZDAVRTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84-85 °C | CAS Common Chemistry |
| Name | 5-Amino-3-methylisoxazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.05 Ų | RDKit |
| LogP | 0.5652200000000001 | RDKit |
| Molar Refractivity | 25.652399999999993 | RDKit |
