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Molecule
1-(3,5-Dichloro-4-Pyridinyl)Piperazine
CAS: 175277-80-2 · C9H11Cl2N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175277-80-2
- Molecular Formula
- C9H11Cl2N3
- Molecular Mass
- 232.11 g/mol
Identifiers
CAS Registry Number
175277-80-2
SMILES
Clc1cncc(Cl)c1N1CCNCC1
InChI Key
GPCFTLKHUONISF-UHFFFAOYSA-N
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
Names and Synonyms
- 1-(3,5-Dichloro-4-Pyridinyl)Piperazine Synonym
- Piperazine, 1-(3,5-dichloro-4-pyridinyl)- Synonym
- 1-(3,5-Dichloro-4-pyridinyl)piperazine Synonym
- 1-(3,5-Dichloropyridin-4-yl)piperazine Synonym
- 4-(3,5-Dichloropyridin-4-yl)piperazine Synonym
- 1-(3,5-Dichloro-4-pyridyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.11 g/mol | CAS Common Chemistry |
| 232.11399999999995 g/mol | RDKit | |
| 232.114 g/mol | RDKit | |
| 232.108 g/mol | chempirical lib | |
| 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 |
| 28.16 Ų | RDKit | |
| 27.4 Ų | chempirical lib | |
| LogP | 1.7979999999999998 | RDKit |
| 1.798 | RDKit | |
| Molar Refractivity | 59.33970000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 231.03300271199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 232.11 g/mol. Edit any field — others recompute live.
