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1-(4-Pyridyl)Piperazine
CAS: 1008-91-9 | C9H13N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1008-91-9
Molecular Formula:
C9H13N3
Molecular Mass:
163.22 g/mol
Names and Synonyms:
1-(4-Pyridyl)Piperazine
Piperazine, 1-(4-pyridinyl)-
Piperazine, 1-(4-pyridyl)-
1-(4-Pyridinyl)piperazine
1-(4-Pyridyl)piperazine
N-(4-Pyridyl)piperazine
N-(Pyridin-4-yl)piperazine
4-(Pyridin-4-yl)piperazine
4-(4-Pyridyl)piperazine
1-(4-pyridyl)piperazine
1-(Pyridin-4-yl)piperazine
Identifiers:
SMILES:
c1cc(N2CCNCC2)ccn1
InChI:
InChI=1S/C9H13N3/c1-3-10-4-2-9(1)12-7-5-11-6-8-12/h1-4,11H,5-8H2
Key Properties
Melting Point
140 °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 | 163.22 g/mol | CAS Common Chemistry |
| 163.22400000000002 g/mol | RDKit | |
| 163.110947416 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC(=CC1)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N3/c1-3-10-4-2-9(1)12-7-5-11-6-8-12/h1-4,11H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OQZBAQXTXNIPRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140 °C | CAS Common Chemistry |
| Name | 1-(4-Pyridyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.16 Ų | RDKit |
| LogP | 0.4911999999999999 | RDKit |
| Molar Refractivity | 49.319700000000026 | RDKit |
