Back to Search
Molecule
Tert-Butyl 4-(6-Aminopyridin-3-Yl)Piperazine-1-Carboxylate
CAS: 571188-59-5 · C14H22N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 571188-59-5
- Molecular Formula
- C14H22N4O2
- Molecular Mass
- 278.36 g/mol
Identifiers
CAS Registry Number
571188-59-5
SMILES
CC(C)(C)OC(=O)N1CCN(c2ccc(=N)[nH]c2)CC1
InChI Key
RMULRXHUNOVPEI-UHFFFAOYSA-N
InChI
InChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h4-5,10H,6-9H2,1-3H3,(H2,15,16)
Names and Synonyms
- Tert-Butyl 4-(6-Aminopyridin-3-Yl)Piperazine-1-Carboxylate Synonym
- 1-Piperazinecarboxylic acid, 4-(6-amino-3-pyridinyl)-, 1,1-dimethylethyl ester Synonym
- 4-(6-Aminopyridin-3-yl)piperazine-1-carboxylic acid tert-butyl ester Synonym
- 4-(6-Aminopyridin-3-yl)piperazine-1-carboxylic acid tert-butyl ester Synonym
- tert-Butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate Synonym
- tert-Butyl 4-(6-amino-3-pyridyl)piperazine-1-carboxylate Synonym
- 1-Boc-4-(6-aminopyridin-3-yl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.36 g/mol | CAS Common Chemistry |
| 278.3560000000001 g/mol | RDKit | |
| 278.356 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCN(C2=CN=C(N)C=C2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h4-5,10H,6-9H2,1-3H3,(H2,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=RMULRXHUNOVPEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-132 °C | CAS Common Chemistry |
| Name | tert-Butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.42 Ų | RDKit |
| LogP | 1.5512700000000001 | RDKit |
| 1.5513 | RDKit | |
| Molar Refractivity | 76.66740000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 278.174275944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 278.36 g/mol. Edit any field — others recompute live.
