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3-Methyl-1H-Indazol-5-Amine
CAS: 90764-90-2 | C8H9N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90764-90-2
Molecular Formula:
C8H9N3
Molecular Weight:
147.18099999999998 g/mol
Names and Synonyms:
3-Methyl-1H-Indazol-5-Amine
1H-Indazol-5-amine, 3-methyl-
1H-Indazole, 5-amino-3-methyl-
3-Methyl-1H-indazol-5-amine
5-Amino-3-methylindazole
(3-Methyl-1H-indazol-5-yl)amine
5-Amino-3-methyl-1H-indazole
3-Methyl-2H-indazol-5-amine
Identifiers:
SMILES:
Cc1[nH]nc2ccc(N)cc12
InChI:
InChI=1S/C8H9N3/c1-5-7-4-6(9)2-3-8(7)11-10-5/h2-4H,9H2,1H3,(H,10,11)
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 | 147.18099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.079647288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 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 | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 54.7 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.45352 | RDKit |
| molecular_mass | 147.18 g/mol | Legacy Database |
| cas-canonical-smile | N=1NC=2C=CC(N)=CC2C1C None | Legacy Database |
| cas-inchi | InChI=1S/C8H9N3/c1-5-7-4-6(9)2-3-8(7)11-10-5/h2-4H,9H2,1H3,(H,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=HQMYDRGGBUKAKP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 232-233 °C None | Legacy Database |
| cas-name | 3-Methyl-1H-indazol-5-amine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.24310000000001 | RDKit |
