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Molecule
1-(4-Pyridyl)Piperazine
CAS: 1008-91-9 · C9H13N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1008-91-9
- Molecular Formula
- C9H13N3
- Molecular Mass
- 163.22 g/mol
Identifiers
CAS Registry Number
1008-91-9
SMILES
c1cc(N2CCNCC2)ccn1
InChI Key
OQZBAQXTXNIPRA-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N3/c1-3-10-4-2-9(1)12-7-5-11-6-8-12/h1-4,11H,5-8H2
Names and Synonyms
- 1-(4-Pyridyl)Piperazine Synonym
- Piperazine, 1-(4-pyridinyl)- Synonym
- Piperazine, 1-(4-pyridyl)- Synonym
- 1-(4-Pyridinyl)piperazine Synonym
- 1-(4-Pyridyl)piperazine Synonym
- N-(4-Pyridyl)piperazine Synonym
- N-(Pyridin-4-yl)piperazine Synonym
- 4-(Pyridin-4-yl)piperazine Synonym
- 4-(4-Pyridyl)piperazine Synonym
- 1-(4-pyridyl)piperazine Synonym
- 1-(Pyridin-4-yl)piperazine 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 | |
| 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 |
| 27.4 Ų | chempirical lib | |
| LogP | 0.4911999999999999 | 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...
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200 ppm
180
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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 = 163.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N3.
