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Piperazine, 1-(3-Chloropropyl)-4-Methyl-, Hydrochloride (1:2)
CAS: 2031-23-4 | C8H19Cl3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2031-23-4
Molecular Formula:
C8H19Cl3N2
Molecular Mass:
249.61 g/mol
Names and Synonyms:
Piperazine, 1-(3-Chloropropyl)-4-Methyl-, Hydrochloride (1:2)
Piperazine, 1-(3-chloropropyl)-4-methyl-, hydrochloride (1:2)
Piperazine, 1-(3-chloropropyl)-4-methyl-, dihydrochloride
3-(4-Methyl-1-piperazinyl)propyl chloride dihydrochloride
1-(3-Chloropropyl)-4-methylpiperazine dihydrochloride
4-(3-Chloropropyl)-1-methylpiperazine dihydrochloride
Identifiers:
SMILES:
CN1CCN(CCCCl)CC1.Cl.Cl
InChI:
InChI=1S/C8H17ClN2.2ClH/c1-10-5-7-11(8-6-10)4-2-3-9;;/h2-8H2,1H3;2*1H
Key Properties
Melting Point
255-257 °C (decomp) @ Solvent: Ethanol
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 | 249.61 g/mol | CAS Common Chemistry |
| 249.613 g/mol | RDKit | |
| 248.06138164799998 g/mol | RDKit | |
| Canonical SMILES | Cl.ClCCCN1CCN(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H17ClN2.2ClH/c1-10-5-7-11(8-6-10)4-2-3-9;;/h2-8H2,1H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=RRZYWKLLIIIINP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255-257 °C (decomp) @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Piperazine, 1-(3-chloropropyl)-4-methyl-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| LogP | 1.7062999999999997 | RDKit |
| Molar Refractivity | 63.770000000000046 | RDKit |
