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Molecule
Piperazine, 1-Propyl-, Hydrobromide (1:2)
CAS: 64262-23-3 · C7H18Br2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64262-23-3
- Molecular Formula
- C7H18Br2N2
- Molecular Mass
- 290.04 g/mol
Identifiers
CAS Registry Number
64262-23-3
SMILES
Br.Br.CCCN1CCNCC1
InChI Key
YTPQLWVHCBATKO-UHFFFAOYSA-N
InChI
InChI=1S/C7H16N2.2BrH/c1-2-5-9-6-3-8-4-7-9;;/h8H,2-7H2,1H3;2*1H
Names and Synonyms
- Piperazine, 1-Propyl-, Hydrobromide (1:2) Systematic Name
- Piperazine, 1-propyl-, hydrobromide (1:2) Synonym
- Piperazine, 1-propyl-, dihydrobromide Synonym
- 1-Propylpiperazine dihydrobromide Synonym
- 1-(1-Propyl)piperazine dihydrobromide Synonym
- N-Propylpiperazine dihydrobromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.04 g/mol | CAS Common Chemistry |
| 290.043 g/mol | RDKit | |
| Canonical SMILES | Br.N1CCN(CC1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H16N2.2BrH/c1-2-5-9-6-3-8-4-7-9;;/h8H,2-7H2,1H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=YTPQLWVHCBATKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 224-230 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Piperazine, 1-propyl-, hydrobromide (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 1.4574 | RDKit |
| Molar Refractivity | 60.24470000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 287.983672776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
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MW = 290.04 g/mol. Edit any field — others recompute live.
