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Molecule
1,1-Dimethylethyl 5-Amino-1H-Indazole-1-Carboxylate
CAS: 129488-10-4 · C12H15N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 129488-10-4
- Molecular Formula
- C12H15N3O2
- Molecular Mass
- 233.27 g/mol
Identifiers
CAS Registry Number
129488-10-4
SMILES
CC(C)(C)OC(=O)n1ncc2cc(N)ccc21
InChI Key
LRSDPIIWOZRHNJ-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1-Dimethylethyl 5-Amino-1H-Indazole-1-Carboxylate Synonym
- 1H-Indazole-1-carboxylic acid, 5-amino-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 5-amino-1H-indazole-1-carboxylate Synonym
- tert-Butyl 5-aminoindazole-1-carboxylate Synonym
- 5-Aminoindazole-1-carboxylic acid tert-butyl ester Synonym
- tert-Butyl 5-amino-1H-indazole-1-carboxylate Synonym
- 5-Amino-N-(tert-butoxycarbonyl)-1H-indazole Synonym
- 1-Boc-5-amino-1H-Indazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.27 g/mol | CAS Common Chemistry |
| 233.271 g/mol | RDKit | |
| 234.279 g/mol | chempirical lib | |
| 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.14 Ų | RDKit |
| 76.68 Ų | chempirical lib | |
| LogP | 2.4017 | RDKit |
| Molar Refractivity | 65.77740000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 233.11642672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 233.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15N3O2.
