Back to Search
1,1-Dimethylethyl 5-Amino-1H-Indazole-1-Carboxylate
CAS: 129488-10-4 | C12H15N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
129488-10-4
Molecular Formula:
C12H15N3O2
Molecular Mass:
233.27 g/mol
Names and Synonyms:
1,1-Dimethylethyl 5-Amino-1H-Indazole-1-Carboxylate
1H-Indazole-1-carboxylic acid, 5-amino-, 1,1-dimethylethyl ester
1,1-Dimethylethyl 5-amino-1H-indazole-1-carboxylate
tert-Butyl 5-aminoindazole-1-carboxylate
5-Aminoindazole-1-carboxylic acid tert-butyl ester
tert-Butyl 5-amino-1H-indazole-1-carboxylate
5-Amino-N-(tert-butoxycarbonyl)-1H-indazole
1-Boc-5-amino-1H-Indazole
Identifiers:
SMILES:
CC(C)(C)OC(=O)n1ncc2cc(N)ccc21
InChI:
InChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15/h4-7H,13H2,1-3H3
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 | 233.27 g/mol | CAS Common Chemistry |
| 233.271 g/mol | RDKit | |
| 233.11642672 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1N=CC=2C=C(N)C=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15/h4-7H,13H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LRSDPIIWOZRHNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 5-amino-1H-indazole-1-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.14 Ų | RDKit |
| LogP | 2.4017 | RDKit |
| Molar Refractivity | 65.77740000000003 | RDKit |
