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Piperazine, 1-(2-Methoxyphenyl)-, Hydrochloride (1:1)
CAS: 5464-78-8 | C11H17ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5464-78-8
Molecular Formula:
C11H17ClN2O
Molecular Mass:
228.72 g/mol
Names and Synonyms:
Piperazine, 1-(2-Methoxyphenyl)-, Hydrochloride (1:1)
Piperazine, 1-(2-methoxyphenyl)-, hydrochloride (1:1)
Piperazine, 1-(2-methoxyphenyl)-, monohydrochloride
1-(2-Methoxyphenyl)piperazine hydrochloride
1-(2-Methoxyphenyl)piperazine monohydrochloride
4-(2-Methoxyphenyl)piperazine hydrochloride
1-(2-Methoxyphenyl)piperazin-1-ium chloride
Identifiers:
SMILES:
COc1ccccc1N1CCNCC1.Cl
InChI:
InChI=1S/C11H16N2O.ClH/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;/h2-5,12H,6-9H2,1H3;1H
Key Properties
Melting Point
236-238 °C
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 | 228.72 g/mol | CAS Common Chemistry |
| 228.72299999999996 g/mol | RDKit | |
| 228.102940844 g/mol | RDKit | |
| Canonical SMILES | Cl.O(C=1C=CC=CC1N2CCNCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2O.ClH/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;/h2-5,12H,6-9H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=DDMVHGULHRJOEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236-238 °C | CAS Common Chemistry |
| Name | Piperazine, 1-(2-methoxyphenyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.5 Ų | RDKit |
| LogP | 1.5265999999999997 | RDKit |
| Molar Refractivity | 65.32470000000004 | RDKit |
