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Molecule
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
Identifiers
CAS Registry Number
34803-66-2
SMILES
c1ccc(N2CCNCC2)nc1
InChI Key
GZRKXKUVVPSREJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N3/c1-2-4-11-9(3-1)12-7-5-10-6-8-12/h1-4,10H,5-8H2
Names and Synonyms
- Pyridinylpiperazine Synonym
- Piperazine, 1-(2-pyridinyl)- Synonym
- Piperazine, 1-(2-pyridyl)- Synonym
- 1-(2-Pyridinyl)piperazine Synonym
- 1-(2-Pyridyl)piperazine Synonym
- N-(2-Pyridyl)piperazine Synonym
- 4-(2-Pyridyl)piperazine Synonym
- 2-Pyridylpiperazine Synonym
- 4-(2-Pyridinyl)piperazine Synonym
- N-Pyridin-2-ylpiperazine Synonym
- NSC 137781 Synonym
- NSC 26624 Synonym
- 1-(Pyridin-2-yl)piperazine Synonym
- 2-(Piperazin-1-yl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.22 g/mol | CAS Common Chemistry |
| 163.22400000000002 g/mol | RDKit | |
| 163.224 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 |
| 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 |
| 27.4 Ų | chempirical lib | |
| LogP | 0.4911999999999997 | RDKit |
| 0.4912 | RDKit | |
| Molar Refractivity | 49.319700000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 163.110947416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 163.22 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N3.
