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Molecule
Pyrimidine, 2-(1-Piperazinyl)-, Hydrochloride (1:2)
CAS: 94021-22-4 · C8H14Cl2N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94021-22-4
- Molecular Formula
- C8H14Cl2N4
- Molecular Mass
- 237.13 g/mol
Identifiers
CAS Registry Number
94021-22-4
SMILES
Cl.Cl.c1cnc(N2CCNCC2)nc1
InChI Key
ZNZGJSLHXOMREP-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N4.2ClH/c1-2-10-8(11-3-1)12-6-4-9-5-7-12;;/h1-3,9H,4-7H2;2*1H
Names and Synonyms
- Pyrimidine, 2-(1-Piperazinyl)-, Hydrochloride (1:2) Systematic Name
- Pyrimidine, 2-(1-piperazinyl)-, hydrochloride (1:2) Synonym
- Pyrimidine, 2-(1-piperazinyl)-, dihydrochloride Synonym
- 1-(2-Pyrimidinyl)piperazine dihydrochloride Synonym
- 2-(1-Piperazinyl)pyrimidine dihydrochloride Synonym
- 1-(2-Pyrimidyl)piperazine dihydrochloride Synonym
- NIH 10854 Synonym
- N-(2-Pyrimidinyl)piperazine dihydrochloride Synonym
- 4-(Pyrimidin-2-yl)piperazine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.13 g/mol | CAS Common Chemistry |
| 237.13399999999996 g/mol | RDKit | |
| 237.134 g/mol | RDKit | |
| 237.128 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N=1C=CC=NC1N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N4.2ClH/c1-2-10-8(11-3-1)12-6-4-9-5-7-12;;/h1-3,9H,4-7H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZNZGJSLHXOMREP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 252.5-253 °C | CAS Common Chemistry |
| Name | Pyrimidine, 2-(1-piperazinyl)-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.050000000000004 Ų | RDKit |
| 41.05 Ų | RDKit | |
| 39.76 Ų | chempirical lib | |
| LogP | 0.7297999999999996 | RDKit |
| 0.7298 | RDKit | |
| Molar Refractivity | 61.61070000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 236.05955180799998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 237.13 g/mol. Edit any field — others recompute live.
