Back to Search
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
Names and Synonyms:
Pyrimidine, 2-(1-Piperazinyl)-, Hydrochloride (1:2)
Pyrimidine, 2-(1-piperazinyl)-, hydrochloride (1:2)
Pyrimidine, 2-(1-piperazinyl)-, dihydrochloride
1-(2-Pyrimidinyl)piperazine dihydrochloride
2-(1-Piperazinyl)pyrimidine dihydrochloride
1-(2-Pyrimidyl)piperazine dihydrochloride
NIH 10854
N-(2-Pyrimidinyl)piperazine dihydrochloride
4-(Pyrimidin-2-yl)piperazine dihydrochloride
Identifiers:
SMILES:
Cl.Cl.c1cnc(N2CCNCC2)nc1
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
Key Properties
Melting Point
252.5-253 °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 | 237.13 g/mol | CAS Common Chemistry |
| 237.13399999999996 g/mol | RDKit | |
| 236.05955180799998 g/mol | RDKit | |
| 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 |
| LogP | 0.7297999999999996 | RDKit |
| Molar Refractivity | 61.61070000000003 | RDKit |
