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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 Mass:
112.13 g/mol
Names and Synonyms:
4,5-Dimethyl-3-Isoxazolamine
3-Isoxazolamine, 4,5-dimethyl-
Isoxazole, 3-amino-4,5-dimethyl-
4,5-Dimethyl-3-isoxazolamine
4,5-Dimethyl-3-aminoisoxazole
3-Amino-4,5-dimethylisoxazole
(4,5-Dimethylisoxazol-3-yl)amine
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)
Key Properties
Melting Point
115-117 °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 | 112.13 g/mol | CAS Common Chemistry |
| 112.13199999999999 g/mol | RDKit | |
| 112.063662876 g/mol | RDKit | |
| Canonical SMILES | N=1OC(=C(C1N)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2O/c1-3-4(2)8-7-5(3)6/h1-2H3,(H2,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=VPANVNSDJSUFEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-117 °C | CAS Common Chemistry |
| Name | 4,5-Dimethyl-3-isoxazolamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.78 Ų | RDKit |
| LogP | 0.70401 | RDKit |
| Molar Refractivity | 28.387399999999992 | RDKit |
