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Molecule
Quipazine
CAS: 4774-24-7 · C13H15N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4774-24-7
- Molecular Formula
- C13H15N3
- Molecular Mass
- 213.28 g/mol
Identifiers
CAS Registry Number
4774-24-7
SMILES
c1ccc2nc(N3CCNCC3)ccc2c1
InChI Key
XRXDAJYKGWNHTQ-UHFFFAOYSA-N
InChI
InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
Names and Synonyms
- Quipazine Synonym
- Quinoline, 2-(1-piperazinyl)- Synonym
- 2-(1-Piperazinyl)quinoline Synonym
- Quipazine Synonym
- 1-(2-Quinolyl)piperazine Synonym
- 1-(2-Quinolinyl)piperazine Synonym
- 2-Piperazinoquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.28 g/mol | CAS Common Chemistry |
| 213.284 g/mol | RDKit | |
| Canonical SMILES | N=1C=2C=CC=CC2C=CC1N3CCNCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XRXDAJYKGWNHTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81-83 °C | CAS Common Chemistry |
| Name | Quipazine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.160000000000004 Ų | RDKit |
| 28.16 Ų | RDKit | |
| 27.4 Ų | chempirical lib | |
| LogP | 1.6443999999999999 | RDKit |
| 1.6444 | RDKit | |
| 1.78 | chempirical lib | |
| Molar Refractivity | 66.82570000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 213.12659748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 213.28 g/mol. Edit any field — others recompute live.
