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1-(3,5-Dichloro-4-Pyridinyl)Piperazine
CAS: 175277-80-2 | C9H11Cl2N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175277-80-2
Molecular Formula:
C9H11Cl2N3
Molecular Mass:
232.11 g/mol
Names and Synonyms:
1-(3,5-Dichloro-4-Pyridinyl)Piperazine
Piperazine, 1-(3,5-dichloro-4-pyridinyl)-
1-(3,5-Dichloro-4-pyridinyl)piperazine
1-(3,5-Dichloropyridin-4-yl)piperazine
4-(3,5-Dichloropyridin-4-yl)piperazine
1-(3,5-Dichloro-4-pyridyl)piperazine
Identifiers:
SMILES:
Clc1cncc(Cl)c1N1CCNCC1
InChI:
InChI=1S/C9H11Cl2N3/c10-7-5-13-6-8(11)9(7)14-3-1-12-2-4-14/h5-6,12H,1-4H2
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 | 232.11 g/mol | CAS Common Chemistry |
| 232.11399999999995 g/mol | RDKit | |
| 231.03300271199998 g/mol | RDKit | |
| Canonical SMILES | ClC1=CN=CC(Cl)=C1N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Cl2N3/c10-7-5-13-6-8(11)9(7)14-3-1-12-2-4-14/h5-6,12H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GPCFTLKHUONISF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3,5-Dichloro-4-pyridinyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.160000000000004 Ų | RDKit |
| LogP | 1.7979999999999998 | RDKit |
| Molar Refractivity | 59.33970000000002 | RDKit |
