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Pyridinylpiperazine
CAS: 34803-66-2 | C9H13N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34803-66-2
Molecular Formula:
C9H13N3
Molecular Mass:
163.22 g/mol
Names and Synonyms:
Pyridinylpiperazine
Piperazine, 1-(2-pyridinyl)-
Piperazine, 1-(2-pyridyl)-
1-(2-Pyridinyl)piperazine
1-(2-Pyridyl)piperazine
N-(2-Pyridyl)piperazine
4-(2-Pyridyl)piperazine
2-Pyridylpiperazine
4-(2-Pyridinyl)piperazine
N-Pyridin-2-ylpiperazine
NSC 137781
NSC 26624
1-(Pyridin-2-yl)piperazine
2-(Piperazin-1-yl)pyridine
Identifiers:
SMILES:
c1ccc(N2CCNCC2)nc1
InChI:
InChI=1S/C9H13N3/c1-2-4-11-9(3-1)12-7-5-10-6-8-12/h1-4,10H,5-8H2
Key Properties
Boiling Point
120-122 °C
CAS Common Chemistry
Melting Point
135-137 °C @ Solvent: Water
CAS Common Chemistry
Density
1.07 g/cm³
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 | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.072 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyridinylpiperazine | CAS Common Chemistry |
| Boiling Point | 120-122 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=CC1N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N3/c1-2-4-11-9(3-1)12-7-5-10-6-8-12/h1-4,10H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GZRKXKUVVPSREJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-137 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 1-(2-Pyridyl)piperazine | CAS Common Chemistry |
| Pyridinylpiperazine | 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 | 0.4911999999999997 | RDKit |
| Molar Refractivity | 49.319700000000026 | RDKit |
